lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: HGUFQKPCYZIOTM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.17, ALogP 4.93, HBA 4, HBD 1, PSA 47.04, QED 0.53
Compound (SMILES): COc1ccc2cc(C#Cc3sc4c(c3C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)CCOC4)ccc2c1
InChIKey: KUUPPBMHNVAHSC-SFHVURJKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.6, ALogP 5.57, HBA 5, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): CCc1cn(CCC#N)c(=O)c2sc(CN(CC)c3ccc(F)cc3)cc12
InChIKey: GDZUZOMECBQUNZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.49, ALogP 4.7, HBA 5, HBD 0, PSA 49.03, QED 0.59
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1
InChIKey: DKITUBGXJSKLQY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.45, ALogP 2.15, HBA 8, HBD 2, PSA 119.82, QED 0.43
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc4ccccc4c3)cc2c1=O
InChIKey: HJWJCVFJVHKNPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 481.52, ALogP 6.1, HBA 5, HBD 0, PSA 57.53, QED 0.26
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccnc(C(F)(F)F)n3)CC2)n1
InChIKey: AWHJAHLJFNFTGF-AOOOYVTPSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.33, ALogP 4.14, HBA 6, HBD 2, PSA 75.62, QED 0.74
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(F)cccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: WIJVFXTUILITAS-ZUKKLESISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 731.73, ALogP 6.87, HBA 7, HBD 1, PSA 82.55, QED 0.23
Compound (SMILES): COc1cccc(-c2cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc2OCC2CCCCC2)c1
InChIKey: CKTWGMZJWAAZIC-PGMHBOJBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.5, ALogP 5.75, HBA 5, HBD 2, PSA 91.58, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1/C=C/C(=O)NO
InChIKey: ICQRPCMAJHVDPX-XVNBXDOJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.45, ALogP 2.12, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C3CC3)cc2c1
InChIKey: SOSUUZWUFKJLGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 318.38, ALogP 3.54, HBA 4, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(N)c4)s3)cccc2s1
InChIKey: SDZHQRUPXPKDOD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: QTTFTGXWVUFBSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 493.61, ALogP 5.44, HBA 6, HBD 0, PSA 54.9, QED 0.27
Compound (SMILES): O=C1CCCc2ccc(OCc3ccc(Cl)cc3)cc21
InChIKey: HLUBOHGJNPWDGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as measuring amount of 4-hydroxyquinoline using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 286.76, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.83
Compound (SMILES): CCCCCCCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: VAZHAININDSLSH-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.41, ALogP 5.87, HBA 3, HBD 2, PSA 45.15, QED 0.39
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCC(N)=O)n2)[nH]c(C)c1C(C)=O
InChIKey: XEDCRBOTMLRQJJ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.52, ALogP 0.59, HBA 7, HBD 4, PSA 133.21, QED 0.49
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)CCC(=O)N5C(C)C)n3)nc2)CC1
InChIKey: YNFMJKMKSGFEEV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 531.64, ALogP 4.28, HBA 7, HBD 1, PSA 94.56, QED 0.51
Compound (SMILES): CC1=CC[C@@H](CCOc2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)C1(C)C
InChIKey: HJADHMPVYBAQOW-XADRRFQNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.61, ALogP 6.22, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)C1CC=CC(C3)C1
InChIKey: BIDBTSDAWASQET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.34, ALogP 3.43, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
InChIKey: ITHVYCKTQCDGNM-ZNCSYKOHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 575.63, ALogP 3.02, HBA 10, HBD 5, PSA 164.83, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
InChIKey: VOGZWUOCZNASIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 557.65, ALogP 4.74, HBA 7, HBD 2, PSA 89.01, QED 0.36
Compound (SMILES): Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1
InChIKey: VRBFSPXSSUIMQI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.4, ALogP 3.19, HBA 7, HBD 1, PSA 61.2, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4(F)CC4)C3)n2n1)C1CC1
InChIKey: BVMPVOWKKSXZPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.37, ALogP 1.81, HBA 5, HBD 1, PSA 79.6, QED 0.91
Compound (SMILES): CC1(C)Oc2cc3oc(=O)ccc3cc2[C@@H](O)[C@@H]1O
InChIKey: SLXYBYCLCBXBFK-OLZOCXBDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 262.26, ALogP 1.36, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): N#Cc1cc(-c2nccc(C(=O)O)n2)ccc1OCc1ccc(Cl)cc1
InChIKey: RTVGBYCIZJGVNF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 365.78, ALogP 3.95, HBA 5, HBD 1, PSA 96.1, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@H]2CC[C@H](C(=O)NCC#CCN3CCN(CC#Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
InChIKey: OIYZQYSDHRCIRT-ZJUQMPHVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 956.12, ALogP 4.39, HBA 13, HBD 3, PSA 201.22, QED 0.13
Compound (SMILES): CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIKey: IFXPEJAGKQFBER-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in absence of BETP by plate reader method
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 586.64, ALogP 5.63, HBA 8, HBD 1, PSA 98.3, QED 0.23
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2ccc3c(c2)CCN3Cc2ccc(F)cc2)cc1
InChIKey: XUZAEKCDHRNCBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.5, ALogP 4.9, HBA 3, HBD 3, PSA 64.6, QED 0.51
Compound (SMILES): O=C1OCCN1C(=O)C(Cc1ccccc1)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: WUAVDHDGCGFLRX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 492, ALogP 5.42, HBA 6, HBD 0, PSA 64.43, QED 0.32
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cccc(F)n3)cc2c1
InChIKey: YGEWBHASCYHHKW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 330.34, ALogP 3.01, HBA 5, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2ncccc2Br)CC1
InChIKey: SNISXBMUWIJZHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.27, ALogP 3.07, HBA 4, HBD 2, PSA 77.15, QED 0.69
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(C)ccn12
InChIKey: YPVIZVDRHDFYSG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 13.95 nM (pChEMBL 7.860000133514404)
Descriptors: MW 420.44, ALogP 3.73, HBA 6, HBD 2, PSA 88.63, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JFCKRFRDFRGHNU-XTAOWZOESA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1517.84
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2
InChIKey: ZXCLJAYBOJECIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.48, ALogP 5.23, HBA 7, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-])C1CN(C(=O)OC(C)(C)C)C1.[Na+]
InChIKey: FCVXZBVDBUHCIG-JWLJLYRTSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 592.67, ALogP -0.22, HBA 10, HBD 5, PSA 217.74, QED 0.19
Compound (SMILES): COC(=O)[C@H](CC(C)C)Nc1nc(Cl)nc(N[C@H]2CC[C@H](Nc3nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC)n3)CC2)n1
InChIKey: JRJMSGATOBMXAC-XSLAGTTESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat small mesenteric arteries assessed as vasorelaxation preincubated with M372049 for 15 mins followed by compound treatment by Organ bath assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 627.58, ALogP 4.2, HBA 14, HBD 4, PSA 178.06, QED 0.22
Compound (SMILES): Clc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: OGBRZLZIMYQONO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): CCc1ccc2c(c1)nc(N1CCC3(CCCO3)CC1)n2Cc1ccccc1
InChIKey: VQKOBHKJGNBNKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 4.8, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: DMRVIUSTUAUIHY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.51, ALogP 5.15, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-n1sc2ccccc2c1=O
InChIKey: AUAKOOBLOIHYIA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 286.31, ALogP 3.27, HBA 5, HBD 0, PSA 65.14, QED 0.54
Compound (SMILES): OCc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: LKKSQDUGCJNKEN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 392.46, ALogP 4.77, HBA 4, HBD 2, PSA 74.69, QED 0.45
Compound (SMILES): CC(C)OCCn1c2cc[nH]c2c(=O)[nH][11c]1=S
InChIKey: FVJCUZCRPIMVLB-KXMUYVCJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 253.33, ALogP 1.81, HBA 4, HBD 2, PSA 62.81, QED 0.82
Compound (SMILES): O=C(C[C@H](CCc1ccc(F)cc1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: FIOARZJYFLJKBV-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 570.63, ALogP 6.61, HBA 4, HBD 2, PSA 76.02, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1CNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: XFQDKYLDRCOECM-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin expressed in HEK293 cells using pGlu-Arg-Thr-LysArg-AMC as substrate and measured by fluorescence based assay
Measurement: Ki = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 749.93, ALogP -1.55, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: BQWJBMIMMDZXQY-TUOIPTGWSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1016.24
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc21
InChIKey: OGXJZCDFFBDSJJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4R expressed in HEK293 cells assessed as inhibition of UTP-induced IP3 production preincubated for 0.5 hrs followed by UTP stimulation by ELISA
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 523.76, ALogP 5.22, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: DEFVPDIMIUWUSA-URIURATESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1284.31
Compound (SMILES): CCn1c(CO)nn(-c2nc(NC(C)C)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIKey: WEYYYGBFSCAAIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 466.88, ALogP 2.95, HBA 8, HBD 3, PSA 114.07, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@H](CO)[C@@H](OC(=O)CCC(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIKey: QVTRQFBBHIVBDZ-SRQAWUINSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-stimulated TLR4 activation in HEK-Blue-hTLR4 cells assessed as reduction in SEAP release preincubated for 15 mins followed by LPS stimulation and measured after 16 hrs by microplate reader assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 800.04, ALogP 7.69, HBA 11, HBD 4, PSA 212.06, QED 0.03
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3ccsc23)CC1
InChIKey: GSKWWCQBRBURBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.32 nM (pChEMBL 7.989999771118164)
Descriptors: MW 496.61, ALogP 3.88, HBA 8, HBD 1, PSA 73.83, QED 0.52
Compound (SMILES): Nc1nc(N)nc(NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: CYVSYTNDELGUJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.37, ALogP 2.75, HBA 8, HBD 3, PSA 109.22, QED 0.55
Compound (SMILES): O=C([O-])CC(O)CN[C@@H](c1ccccc1)c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: ZUPOLCSLDPCFJZ-BNRSUNCTSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 478.55, ALogP 1.55, HBA 8, HBD 3, PSA 133.47, QED 0.38
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: LSFCCJMVTIFFHI-IEDZHHLPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 888.09, ALogP 7.5, HBA 7, HBD 3, PSA 137.15, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCN2C)cc1
InChIKey: YZFBNCYTSQKGSL-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 533.69, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: NRASWWYHMGCYRQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 393.63
Compound (SMILES): COc1cc(Br)c(OC)c(CCNCc2cccc(F)c2)c1
InChIKey: ULBDFHXTQOMTQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 368.25, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIKey: IOAIBUSJDFUFDE-KHSAKVFQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 510.49, ALogP 2.09, HBA 9, HBD 4, PSA 129.73, QED 0.37
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(CCO)C1)c(=O)n2C
InChIKey: JYWGQRICHVVQIJ-INIZCTEOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.49, ALogP 1.97, HBA 9, HBD 2, PSA 101.1, QED 0.51
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC2CC2)cc1
InChIKey: ZELZQSMSKQGKIQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 599.14, ALogP 4.99, HBA 9, HBD 2, PSA 101.35, QED 0.25
Compound (SMILES): CC(C)C1Cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCN(C)CC3)ccc2O1
InChIKey: RGJSRQYEJNNJLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 9.98 nM (pChEMBL 8)
Descriptors: MW 440.56, ALogP 3.99, HBA 4, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)on2)c(F)c1
InChIKey: DSRNQXXNCQBFOK-DJJJIMSYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.82, ALogP 3.98, HBA 5, HBD 2, PSA 76.39, QED 0.65
Compound (SMILES): C=CC(=O)NC1CCCN(c2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIKey: GGFYKWZTCLWDED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 5410.2 nM (pChEMBL 5.269999980926514)
Descriptors: MW 446.51, ALogP 2.13, HBA 6, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): O=C1N(CCCCCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: VAGZASTZVRJBQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.74, ALogP 6.46, HBA 4, HBD 4, PSA 112.66, QED 0.13
Compound (SMILES): COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1O[11CH3]
InChIKey: PUHSRMSFDASMAE-SFIIULIVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7R
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.57, ALogP 3.82, HBA 6, HBD 3, PSA 120.66, QED 0.21
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(OCC(=O)OCC)c1
InChIKey: WPJUNGSMJWIICZ-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.59, ALogP 7.04, HBA 3, HBD 0, PSA 35.53, QED 0.16
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3Cl)nc3c2C(=O)NC3)nc1
InChIKey: GQULQVGPLLDCQB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 425.85, ALogP 3.67, HBA 5, HBD 3, PSA 96.01, QED 0.58
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCN(C(C)C)CC5)cc4)cc3c21
InChIKey: KFFCJFWKGCZFCE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.62, ALogP 3.76, HBA 7, HBD 1, PSA 84.63, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N2)C(C)C)CSCc2cccc(n2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FUBPQNCZGZYROB-YXYNCGDBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2213.76
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCCC3CCNCC3)ccc21
InChIKey: BPIMLOAOSZMOIZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 38850 nM (pChEMBL 4.409999847412109)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(CC2Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIKey: NIFLUKKUGOFSQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 409.53, ALogP 4.17, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: QPGIWEPLOILZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.79, HBA 6, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIKey: OQJFCLCDTHFVNB-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 3158 nM (pChEMBL 5.5)
Descriptors: MW 1094.03
Compound (SMILES): Cc1ccc2c(CC(=O)NCC3COc4ccccc4O3)coc2c1C
InChIKey: LSWAUOLMMAJYBP-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by nanoluciferase based assay
Measurement: IC50 = 29210 nM (pChEMBL 4.53000020980835)
Descriptors: MW 351.4, ALogP 3.55, HBA 4, HBD 1, PSA 60.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: BYAOBJWIKKKPMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ as substrate incubated in presence of ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.51, ALogP 4.45, HBA 6, HBD 4, PSA 120.42, QED 0.37
Compound (SMILES): C=CC(=O)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: JBMUWBUCVSKHLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a (913 to 1193 residues) using H3 peptide as substrate measured upto 45 mins in presence of SAM cofactor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.66, ALogP 3.91, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): O=C1CN(c2cc(=O)[nH]c(=O)[nH]2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: OMYYDVLYUZVSJK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.31, ALogP 0.93, HBA 4, HBD 2, PSA 89.27, QED 0.84
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: GBRVCSXICWTJQC-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 501.63, ALogP 5.94, HBA 6, HBD 1, PSA 61.36, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(OC)cc2)(c2ccccc2)CC1
InChIKey: YKGCXBGLHBYHAT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 428.51, ALogP 2.25, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(C#N)c4)C3)cc2)C1
InChIKey: IXDVOIQWGINNDV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.51, ALogP 3.82, HBA 7, HBD 0, PSA 84.15, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cccc2cnccc12)c1ccc2c(c1)OCCO2
InChIKey: QYTGSNGNCQHITP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 342.38, ALogP 2.81, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): COc1cc2cc3c(nc2cc1OCCCN1CCCC1)NCC3
InChIKey: RMQJMMQMUYDLNC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 633.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.43, ALogP 3.08, HBA 5, HBD 1, PSA 46.62, QED 0.83
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccccc12.[Na+]
InChIKey: DDWUDMJWVXBVSA-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.57, ALogP 7.56, HBA 5, HBD 1, PSA 83.21, QED 0.24
Compound (SMILES): CCNC(=O)c1cn(C)nc1Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: BEQSFEMNKVEYFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 237.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.49, ALogP 4.41, HBA 8, HBD 2, PSA 99.53, QED 0.4
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)N(C)CC)cc(OC(=O)N(C)CC)c3c2=O)cc1
InChIKey: ICEXDQILSSZUKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 525.56, ALogP 4.81, HBA 8, HBD 0, PSA 118.83, QED 0.43
Compound (SMILES): CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCOCC1
InChIKey: KYLMVBZZOSOHLD-OEZHIIBRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.69, ALogP 4.73, HBA 10, HBD 1, PSA 135.42, QED 0.23
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCOC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: BKRXMWPXDQLCFW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 422.45, ALogP 2.66, HBA 8, HBD 2, PSA 120.26, QED 0.65
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)OC2COC2)CCN31
InChIKey: CJRYSMJZFNKLIF-WBVHZDCISA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 557.57, ALogP 5, HBA 8, HBD 1, PSA 89.05, QED 0.47
Compound (SMILES): Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIKey: PTWGQUCEWJMMLN-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.26, ALogP 3.61, HBA 4, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)C1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1
InChIKey: PXTGCCQQYUKLIU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mouse Galpha15 assessed as inhibition of Cortistatin-14 induced Ca2+ mobilization preincubated for 30 mins followed by Cortistatin-14 addition by FLIPRtetra-calcium mobilization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 471.48, ALogP 5.5, HBA 4, HBD 2, PSA 84.08, QED 0.5
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3cnn(C4CCOCC4)c3n2)c(F)c1
InChIKey: INEFUANWAXXSHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 466.5, ALogP 4.41, HBA 8, HBD 3, PSA 105.57, QED 0.37
Compound (SMILES): CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(C)(C)C)CC2=O)c(C)c1
InChIKey: RGMUAZLYPDCYCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 467.61, ALogP 3, HBA 6, HBD 0, PSA 78.87, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)NCc4ccccc4)c23)CC1
InChIKey: XVGQQEXUVPMTGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.5, ALogP 2.72, HBA 5, HBD 3, PSA 103.01, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: LGAXFAULJKXRND-QZQOTICOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 386.58, ALogP 7.14, HBA 2, HBD 1, PSA 54.37, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(Cl)cc2Cl)cc1
InChIKey: OCMWUQIUORSDHO-NVMNQCDNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.26, ALogP 3.55, HBA 4, HBD 2, PSA 87.63, QED 0.62