lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)CC1
InChIKey: UCGNLIKAXIRMNP-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.78, ALogP 2.59, HBA 7, HBD 6, PSA 196.39, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PYTZPYCAZLSMRX-LUKCZKMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 713.84, ALogP 0.25, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): O=C(O)/C=C1\CCCc2ccc(Br)cc2C1O
InChIKey: HTAMAYUCMQUSJV-RMKNXTFCSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cc1c(C(N)=O)oc2ncn(Cc3nnn(C[C@H](O)c4ccc(Cl)s4)n3)c(=O)c12
InChIKey: JTULPMHYGMMBHH-QMMMGPOBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 10 mins by FLIPR-tetra assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.85, ALogP 0.88, HBA 11, HBD 2, PSA 154.95, QED 0.45
Compound (SMILES): O=C(O)C1(Oc2nc3ncccc3n2-c2ccc(C3CC3)c3ccccc23)CCC1
InChIKey: NHOBWBSMNFECBL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.45, ALogP 4.84, HBA 5, HBD 1, PSA 77.24, QED 0.52
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(ccc(=O)n3CCN3CCCCC3)c2)cc1
InChIKey: KEFLKWVDEZWQCI-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.46, ALogP 4.15, HBA 5, HBD 0, PSA 58.26, QED 0.67
Compound (SMILES): O=C(COCN1CCCCC1)CN1Nc2c(c(=O)oc3cc(O)ccc23)-c2ccc(O)cc21
InChIKey: PFJRZVYBTLZGSR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin)
Measurement: IC50 = 375.32 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.48, ALogP 3.05, HBA 9, HBD 3, PSA 115.48, QED 0.49
Compound (SMILES): O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(F)c(C(F)(F)F)c2)CN1
InChIKey: JEBZXAPYAMBRPR-WHUIICBVSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 channel stably expressed in HEK293 cells assessed as sodium current flow at holding potential of -90mV by whole-cell voltage clamp assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.79, ALogP 3.84, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): C#CC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: KUFIPTNMBHCXFA-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Z-LRGG-AMC/Z-RLRGG-AMC as substrate preincubated for 30 mins by enzymatic assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 413.48, ALogP 3.04, HBA 3, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1CCCC1
InChIKey: JGUSBBGMYHLSLW-ZIAGYGMSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 244.34, ALogP 1.75, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2ccncc2)N1
InChIKey: JKEPFCSSISUAKH-ZFWWWQNUSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.75, ALogP 2.33, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccoc4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: LITMCUYQKURFCJ-GXCVBTPRSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.48, ALogP 4.38, HBA 6, HBD 2, PSA 105.4, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC2CCOCC2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: FUJXTBWSALIBRY-CBOGTRIESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 704.64, ALogP 7.18, HBA 6, HBD 4, PSA 108.92, QED 0.18
Compound (SMILES): O[C@@H](C[C@H]1c2sccc2-c2cncn21)C1CCC(F)(F)CC1
InChIKey: OXDSCNDPIPBYOA-JSGCOSHPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 324.4, ALogP 4.09, HBA 4, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3F)cc2)CC1
InChIKey: KNGPHZUBZOTRTG-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 553.66, ALogP 5.7, HBA 7, HBD 1, PSA 80.12, QED 0.29
Compound (SMILES): Cn1cnc(-c2ccc(CN)cc2Cl)c1-c1ccc(C#N)cc1
InChIKey: MNXZGNNUAWVYEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 322.8, ALogP 3.74, HBA 4, HBD 1, PSA 67.63, QED 0.8
Compound (SMILES): c1cncc(C2c3[nH]c4ccccc4c3C(c3cccnc3)c3[nH]c4ccccc4c32)c1
InChIKey: UHPSUJGZXJJSOR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase plasminogen activator in human MCF7 cells measured after 24 hrs by ELISA method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.5, ALogP 6.11, HBA 2, HBD 2, PSA 57.36, QED 0.36
Compound (SMILES): COc1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)cc1
InChIKey: WISFTPLXGNSVDF-MDZDMXLPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 285.3, ALogP 3.52, HBA 4, HBD 0, PSA 61.6, QED 0.6
Compound (SMILES): CCn1cc(CCCCN2CCC(c3nc(-c4ccc(Oc5ccc(Cl)cc5)cc4)c(C)s3)CC2)c2cc(C#N)ccc21
InChIKey: RGMQTGAIHQQMRX-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.24, ALogP 9.61, HBA 6, HBD 0, PSA 54.08, QED 0.15
Compound (SMILES): Cc1c(-c2c(-c3ccco3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: XDYLIYOOERYQTB-WJOKGBTCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 811.28, ALogP 7.62, HBA 12, HBD 1, PSA 128.21, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Br)cc1
InChIKey: FVYMRGNWPDZIDO-KXBFYZLASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 585.49, ALogP 4.48, HBA 10, HBD 2, PSA 141.15, QED 0.36
Compound (SMILES): O=C1N(C2CCCC2)CCC12CCCN2Cc1ccc(Cl)cc1
InChIKey: DMUMVXHCBXGEKL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.88, ALogP 3.85, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC1(O)CCC(N2CCc3c(-c4cnn(C5CCNCC5)c4)cnc(N)c3C2=O)CC1
InChIKey: MNCBGNHYCLQCSA-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.55, ALogP 2.14, HBA 7, HBD 3, PSA 109.3, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2csc3ccccc23)[C@@H](O)[C@H]1O
InChIKey: SQPKGCCERACSLG-KSHOWADASA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 513.58, ALogP 0.55, HBA 12, HBD 5, PSA 185.87, QED 0.21
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: IUDJXIHKAJFZPG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 483.5, ALogP 3.89, HBA 7, HBD 0, PSA 119.29, QED 0.39
Compound (SMILES): N#Cc1ccccc1/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BDLYYTWOMORTAI-YUWJMLATSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 508.54, ALogP -0.28, HBA 12, HBD 5, PSA 209.66, QED 0.24
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CP2(=O)OCc3cccc(C)c3O2)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIKey: KUANPMBUHXDBFU-XMRDPMTESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 720.76, ALogP 4.66, HBA 11, HBD 1, PSA 152.73, QED 0.22
Compound (SMILES): CC(C)(O)[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: PYZCYYOKEZYPOM-QAPCUYQASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.4, ALogP 3.6, HBA 6, HBD 4, PSA 106.17, QED 0.43
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)c(O)c1
InChIKey: LTCCXGUWMATUKA-HTRCEHHLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 228.09, ALogP 1.97, HBA 2, HBD 2, PSA 46.25, QED 0.77
Compound (SMILES): C=CC(=O)NCCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5cnccc5c4)ccc3C)cn2)c1
InChIKey: JBTQYTBFFKJOSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 614.67, ALogP 5.21, HBA 8, HBD 5, PSA 167.1, QED 0.13
Compound (SMILES): O=C(NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: DFIHXRYJEREANA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.53, ALogP 4.53, HBA 5, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cn(CCCCCCCCc2ccccc2)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: VZLKEAGJBNAJKB-DZPCQTFRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Myc-tagged PLK1 PBD (unknown origin) expressed in HEK293T cells using 5CF-GPMQSpTPLNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 863.95, ALogP 0.38, HBA 12, HBD 8, PSA 297.5, QED 0.05
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: WYUIJDCKOPRFJO-HXPMCKFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 423.34, ALogP 3.18, HBA 6, HBD 1, PSA 73.38, QED 0.8
Compound (SMILES): CCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CC)cc2)cc1
InChIKey: VWLAWQZTAUCRPM-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 401.55, ALogP 5.31, HBA 4, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2cccc(c2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: UKQXFLRWJYDSTM-QVKFSNMJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1347.68
Compound (SMILES): COC(=O)Oc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](OC(=O)OC)[C@@H](OC(=O)OC)C[C@H]1O[C@H]21
InChIKey: XZEIDVQVFXRHBL-KQTMFDNESA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.49, ALogP 3.05, HBA 14, HBD 0, PSA 171.72, QED 0.23
Compound (SMILES): CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2F)c1=O
InChIKey: VOYMSPRNXRQCCN-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and Q6 as coenzyme by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.88, ALogP 4.44, HBA 9, HBD 2, PSA 99.13, QED 0.33
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(C(F)(F)F)cc3Cl)nn12
InChIKey: GZPZLBPJFAJOPA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.75, ALogP 2.64, HBA 7, HBD 0, PSA 80.91, QED 0.69
Compound (SMILES): COC(=O)CNC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: WQDTYGPHODEYSV-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1092.35
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccc(F)c(F)c4)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VJWIVXWEDFMUKC-VTZCBGDCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.56, ALogP 2.64, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CCCCCCCCc1ccc(CNc2cc(C)ccc2C(=O)O)cc1
InChIKey: ZMXVMOOSDRHTOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 353.51, ALogP 6.21, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccc[nH]c2=O)cc1
InChIKey: CRUMXVXKFXZHDQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 257.25, ALogP 0.73, HBA 3, HBD 3, PSA 105.05, QED 0.75
Compound (SMILES): CCN(C(=O)N[C@@H]1CCCN(CC#N)C1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIKey: AHYWJQUWZIMPQR-WIYYLYMNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.57, ALogP 3.49, HBA 7, HBD 1, PSA 98.79, QED 0.54
Compound (SMILES): CC1(C)CCc2cc3cc(O)c(=O)oc3cc2O1
InChIKey: GHLXOGGOMAGDQS-UHFFFAOYSA-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 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 246.26, ALogP 2.6, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: DYGKQTMULZFMLM-VZVHPENPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 524.62, ALogP 1.15, HBA 7, HBD 6, PSA 166.77, QED 0.18
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NC3CCCCC3)c(=O)c2cc1OC
InChIKey: MEYDDTLLBGAOIV-RMKNXTFCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteosome beta5c subunit (unknown origin) assessed as substrate hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.45, ALogP 3.02, HBA 5, HBD 1, PSA 69.56, QED 0.79
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC(F)(F)F)CCN31
InChIKey: LLWSSGBFYYSLTH-ZBFHGGJFSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.52, ALogP 6.02, HBA 6, HBD 1, PSA 53.52, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: OFRLJMUYYHONGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.27, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2cccc(Br)c2)CC1
InChIKey: PRWKIEGJVVWLOP-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 353.3, ALogP 2.52, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: XDZPAWQRFBUNAT-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 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.47, ALogP 2.43, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nc2c3c(c(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n1)CCC2
InChIKey: XAZWTSMXIBPVIQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 549.46, ALogP 7.29, HBA 6, HBD 2, PSA 85.37, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CCN(c3nnc(NC(=O)CCc4cn(-c5ccc(C(F)(F)F)cc5)nn4)s3)C2)s1
InChIKey: KDNCYRSARDWPPZ-IBGZPJMESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 215.93 nM (pChEMBL 6.670000076293945)
Descriptors: MW 669.72, ALogP 4.43, HBA 13, HBD 3, PSA 155.74, QED 0.18
Compound (SMILES): Cn1c(CNC(=O)CCCOc2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O
InChIKey: WEAORJQJPILMSX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.51, ALogP 3.71, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(-c3ccccc3)cc(O)c12
InChIKey: ZVJVHHWIEPJSME-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 1, PSA 50.44, QED 0.58
Compound (SMILES): CC(C)Cc1nc2cc3c(cc2[nH]c1=O)nc(NC(=O)c1ccc(-c2ccncc2)cc1)n3CCCN1CCCCC1
InChIKey: PBLPUMCTPXMGKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His6-tagged human full length recombinant BTK expressed in baculovirus infected Sf21 insect cells using YIYGSFK as substrate preincubated for 5 mins followed by 33p-labeled ATP addition and measured after 1 hr by thin layer chromatography
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 563.71, ALogP 5.66, HBA 7, HBD 2, PSA 108.8, QED 0.24
Compound (SMILES): COc1ccc(-c2cccc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: SXMWUMBQVZCLHK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.39, ALogP 4.54, HBA 4, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@@H]2Oc1ccc2c(c1)OC[C@@H]2CC(=O)O
InChIKey: VXNAMCLMCBLNOL-DCFHFQCYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.62, ALogP 6.67, HBA 5, HBD 2, PSA 85.22, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc([B-](F)(F)F)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[K+]
InChIKey: AKFCAUGATVEMIM-XFANABPOSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 618.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: ACYMQSHNTGPRFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7453 nM (pChEMBL 5.130000114440918)
Descriptors: MW 571.73, ALogP 5.65, HBA 8, HBD 1, PSA 123.61, QED 0.12
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4cccc(F)c4)cc3F)c2cc1OC
InChIKey: GUYQKRVHIDDENA-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 = 265.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 531.52, ALogP 6.05, HBA 8, HBD 2, PSA 99.53, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(OCc2cccc(-c3ccc4ccoc4c3)c2)cc1F
InChIKey: UXHFHNMRTHBCDJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.38, ALogP 5.28, HBA 4, HBD 1, PSA 68.9, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccc(O)cc2)CC1
InChIKey: GHDMPBVVAPESTH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 456.52, ALogP 4.43, HBA 5, HBD 1, PSA 61.6, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccc(C(=O)N3CCNCC3)cc2)ccc1O
InChIKey: MRPZTIYVGXTLMJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CCN(C(=O)COc1nc(C)c(Br)c(C)c1C#N)c1cccc(C)c1
InChIKey: OPWOTTNKSIOXPC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.29, ALogP 4.07, HBA 4, HBD 0, PSA 66.22, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)CCl)c1cccc2ccccc12
InChIKey: IRWSRKWBUUKRBC-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Z-LRGG-AMC/Z-RLRGG-AMC as substrate preincubated for 30 mins by enzymatic assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 437.93, ALogP 3.65, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1cc2c(cn1)C(=O)NCC2
InChIKey: KIDPGPYNXRNUGP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 353.35, ALogP 3.05, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1cn(S(=O)(=O)c2cccc(F)c2)c2cccc(N3CCNCC3)c12
InChIKey: WNVUJIGLZPUJGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 373.45, ALogP 2.74, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): CC(C)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FRKWMFIXRYQLSD-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458.57, ALogP 3.75, HBA 6, HBD 2, PSA 105.62, QED 0.59
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)ccn2n1)c1ccc(F)cc1
InChIKey: SCCZJCOIRVYXNF-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 339.37, ALogP 2.58, HBA 6, HBD 0, PSA 66.33, QED 0.69
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(Oc4ccccc4)c3)c2c1
InChIKey: GOTSMUCYFCYJOF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.33, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): Cc1c(Nc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O)cc(Cl)c(Nc2ccccc2[N+](=O)[O-])c1Cl
InChIKey: LIJIAAXHNOJKMP-VOTSOKGWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) demethylation activity by HPLC assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.34, ALogP 4.49, HBA 8, HBD 5, PSA 175.59, QED 0.16
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccccc2C(F)(F)F)n1
InChIKey: CLOPIZPCTUQCHG-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.18, ALogP 2.29, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): O=C(c1cccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: VJQIPEBIYSNPRE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 590.52, ALogP 6.32, HBA 6, HBD 0, PSA 71.7, QED 0.23
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: SZAYCVHJDOWSNY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 612.82, ALogP 4.62, HBA 7, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: FZUHYNOPZMOKBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 679.79, ALogP 3.05, HBA 12, HBD 5, PSA 202.15, QED 0.09
Compound (SMILES): CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: VKTRKEAYXURHJJ-FHHPKGJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 556.71, ALogP 4.06, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: OBHMXNAEXVRWTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 882.86, ALogP 4.97, HBA 13, HBD 5, PSA 224.37, QED 0.08
Compound (SMILES): C=CC(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: PXRNLCHVJQSMDH-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 576.72, ALogP 3.08, HBA 5, HBD 2, PSA 115.89, QED 0.25
Compound (SMILES): COc1ccccc1Cn1cc(COc2ccccc2C=O)nn1
InChIKey: NOQRQLUTNMWCOM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 323.35, ALogP 2.73, HBA 6, HBD 0, PSA 66.24, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(CC)cc(C)[nH]c2=O)c1C
InChIKey: LMOMYFZWGUZCHB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (494 to 737 residues) (unknown origin) expressed in Escherichia coli by AlphaLisa assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 514.63, ALogP 3.08, HBA 6, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(SC(C)(C)C)CC3=O)[C@@H](O)C1
InChIKey: IWSXQLKBUPJIBK-YEJMLQPLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.49, ALogP 2.7, HBA 7, HBD 3, PSA 90.23, QED 0.73
Compound (SMILES): Nc1nc(N2CCC(N)CC2)cnc1-c1cccc(Cl)c1Cl
InChIKey: ZOMCBQFZOKXEMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 338.24, ALogP 2.96, HBA 5, HBD 2, PSA 81.06, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: CWPDVLMKCHLLPS-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.5, ALogP -0.3, HBA 6, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Nc1nc(-c2cccs2)c2ccccc2n1
InChIKey: BDYQZCHNJVRETF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UBUHIQTXARMFSW-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1133.44
Compound (SMILES): O=C1OC(Cc2ccc(C(F)(F)F)cc2)c2ccc(N3CC[C@H](O)C3)cc21
InChIKey: UAGVMICYRSNYFK-BUSXIPJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.36, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3nn[nH]n3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: SVNJMBIIDZEYBY-STFQFMMHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 63860 nM (pChEMBL 4.199999809265137)
Descriptors: MW 651.58, ALogP -0.4, HBA 17, HBD 2, PSA 242.75, QED 0.18
Compound (SMILES): C#CCCC1(CCC(=O)N2CCC(NC(=O)NC34CC5CC(Cl)(CC(C3)c3ccccc35)C4)CC2)N=N1
InChIKey: KBCPLDCWAUBOEX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 522.09, ALogP 5.21, HBA 4, HBD 2, PSA 86.16, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4ccccc4c3)cc2)[C@H]1NC(C)=O
InChIKey: GTZBMWOKSAEHFN-FRXPANAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 251.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.64, ALogP 5.46, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): Cl.Oc1cc(Cl)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: BWKIWBMSBZTJST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@H]1CSCC(=O)CSC[C@@H](C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O
InChIKey: UJIXDVQZFYYXNE-QWDQECCDSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2219.61
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: CMAJFWTWVSYOSY-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 20 mins by Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 485.56, ALogP 4.6, HBA 4, HBD 3, PSA 90.12, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KZDPKYGZZABUOE-FSLKYBNLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Non competitive type inhibition of human TS assessed as inhibition constant using varying levels of mTHF as substrate by UV-Vis spectroscopy based analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1433.58
Compound (SMILES): Cc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CCCC1)C(=O)N2
InChIKey: PEDPPJNRGPJAFG-DHZHZOJOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabL assessed as measuring NADH consumption rate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 473.58, ALogP 3.74, HBA 6, HBD 2, PSA 104.7, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(N)nc3ccccc23)cc1
InChIKey: BAMRGUGQPLTELV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 4.18, HBA 3, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): CC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3cccc(n3)OCCOC(=O)N12
InChIKey: WVFXYDZOGYLDMS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 453.56, ALogP 2.03, HBA 7, HBD 1, PSA 107.06, QED 0.73