lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)cn1
InChIKey: CQVJGFKTRSGJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 364.82, ALogP 1.92, HBA 7, HBD 2, PSA 115.79, QED 0.73
Compound (SMILES): O=c1[nH]cc(-c2ccc(O)cc2)c2nccn12
InChIKey: RRHWUAUEGSPWKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 227.22, ALogP 1.4, HBA 4, HBD 2, PSA 70.39, QED 0.66
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2F)cn1
InChIKey: DWQIZSJQWNJKBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.35, ALogP 3.05, HBA 7, HBD 1, PSA 89.77, QED 0.68
Compound (SMILES): Cc1nn(C)cc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: GEQMDKKVXALFFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.89, ALogP 1.67, HBA 7, HBD 1, PSA 93.01, QED 0.86
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1cn(-c2cccnc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: IHMGTYYJCNIRFM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): COc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: ZOJAVJOACBCGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.42, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)(F)F)CC1
InChIKey: OMKAVXZZBVVUSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 463.51, ALogP 5.81, HBA 5, HBD 1, PSA 44.29, QED 0.41
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIKey: RGKSOFASRNLNSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.47, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: RZVZIIULURBNHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(CCC#N)cc43)ncn2)C[C@H](C)N1C
InChIKey: WZBYAECXFBIYQX-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 375.48, ALogP 2.8, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JXTKCJKWJDHOHE-SMCANUKXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]SP binding to human neurokinin receptor 1 expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 746.7, ALogP 6.66, HBA 6, HBD 3, PSA 129.83, QED 0.12
Compound (SMILES): O=C(Nc1cnccc1C1CCCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: UKWZKQJQFGLRFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 350.42, ALogP 3.74, HBA 4, HBD 2, PSA 83.98, QED 0.86
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: AFNFQGFWVDQHQD-NGQVCNFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 690.64, ALogP 3.59, HBA 5, HBD 3, PSA 127.92, QED 0.19
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5)CC4)c3)n2)cn1
InChIKey: RIKQUJZHAZWONQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.55, ALogP 5.4, HBA 6, HBD 0, PSA 64.28, QED 0.38
Compound (SMILES): CCc1nc2ccc(F)cc2n1-c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: JOGUXJMPOCIUQI-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.36, ALogP 4.67, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): O=C(O)C1(CN2C[C@H](CN3CCC(CCC(F)(F)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: AEEIHIKCADXXRM-ABYGYWHVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 560.68, ALogP 6.91, HBA 3, HBD 1, PSA 43.78, QED 0.32
Compound (SMILES): CCCCCCCn1cc(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
InChIKey: BDXVKABRRVJCRS-KQXJDBLFSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 554.6, ALogP -2.25, HBA 14, HBD 6, PSA 220.2, QED 0.14
Compound (SMILES): COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2C(C)=O)cc1
InChIKey: FOHSKJVOAMOWHN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 362.39, ALogP 2.37, HBA 7, HBD 0, PSA 85.5, QED 0.71
Compound (SMILES): COc1cc(CC2CCCC(c3ccccc3O)N2)c(OC)cc1C#N
InChIKey: BMKLECQCTZESQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.43, ALogP 3.71, HBA 5, HBD 2, PSA 74.51, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: IPEWPEWBTFTKFI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2ccc(-c3nnn[nH]3)cc2)c1
InChIKey: MVZZZYHTJLOPQT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in Escherichia coli BL21 (DE3) assessed as effect on europium labeled SRC-1 peptide recruitment by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 559.46, ALogP 7.53, HBA 7, HBD 1, PSA 94.65, QED 0.21
Compound (SMILES): Cc1ccc([Se]CC(C)N)cc1
InChIKey: YFICDVBSMFGDEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 228.2
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@H](C3CN4CCC3CC4)O2)cc1
InChIKey: VQGIHKAKLSATQS-XQFMJXHWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 405.52, ALogP 3.87, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccc(F)cc2)OC[C@H]1O.[Cl-]
InChIKey: SODDBGJWBLCXNJ-IZZWIDMSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.44, ALogP -1.32, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CCCCCCCCN1C(=O)c2ccc(C(=O)OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)cc2C1=O
InChIKey: XQOBEXOEPZAQRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 42.78 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.61, ALogP 3.23, HBA 9, HBD 1, PSA 154.55, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C(\C=C\c3ccc(Cl)cc3)c3ccc(N)cc3)c3ccccc3n2)cc1
InChIKey: FCFQNYXPRYSZHX-APXUDOOHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin)
Measurement: IC50 = 196.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 517.03, ALogP 7.29, HBA 4, HBD 2, PSA 80.37, QED 0.14
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1OCCO
InChIKey: IOYAESWMSWJXFH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.1
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nn1c(N)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c1=O)c(C)n2C(=O)c1ccc(N2CCCCC2)cc1
InChIKey: XQWLZRKDKNNUOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 674.16, ALogP 5.76, HBA 10, HBD 2, PSA 159.17, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: UXRDRISGQSMTIM-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.36, ALogP 1.68, HBA 4, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): Cc1nn(-c2ccnc(Cc3cc(F)cc(C(F)(F)F)c3)c2)c2c1C(=O)NCC2
InChIKey: DHCYYDGXQROLDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.37, ALogP 3.61, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2
InChIKey: QZQFCOLCRXZSIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CN(C)C1(C)CN(c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc(CN2CCOCC2=O)n3[C@@H]2[C@@H]3CN[C@H]2C3)C1
InChIKey: AJPTXHUCXQVWDD-KPROOAEESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 689.81, ALogP 5.78, HBA 8, HBD 1, PSA 89.66, QED 0.22
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NCc1ccccc1
InChIKey: AKQWVRLMOLBNQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 694.3, ALogP 6.94, HBA 5, HBD 1, PSA 53.4, QED 0.21
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIKey: VMFIISLXRCBSPO-BAUSPJNCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 337.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 746.92, ALogP 4.28, HBA 10, HBD 4, PSA 181.83, QED 0.21
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1-c1nnn[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: UUEBCMOPBYJOQJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 429.86, ALogP 4.13, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): NC(=O)Cc1cn(S(=O)(=O)c2ccsc2C(=O)O)c2ccccc12
InChIKey: MQKIGUKPIREMSU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 1.67, HBA 6, HBD 2, PSA 119.46, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(=O)C23N=C([S@@+](C)[O-])N(C(=O)OC(C)(C)C)[C@]32C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: DRNNZACIBKLUGB-DXSJNJSVSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 673.8, ALogP 5.91, HBA 7, HBD 0, PSA 117.94, QED 0.25
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)C[C@@H](C2CCOCC2)O3)cc1
InChIKey: KTUUNRBNZNVZPP-JKGBFCRXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.64, ALogP 4.71, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): Br.Br.C(=N\NC1=NCCN1)\c1ccc(-c2cc(-c3ccc(/C=N/NC4=NCCN4)cc3)[nH]n2)cc1
InChIKey: SMPVWRQSCGXQRV-AIAMJZJGSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.52, ALogP 1.51, HBA 9, HBD 5, PSA 126.24, QED 0.29
Compound (SMILES): C[C@]12CCCC(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OGXWKHLUSIUVRP-KFJLMCKQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.43, ALogP 4.17, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc2c(c1)O/C(=C\n1ccc3ccccc31)C2=O
InChIKey: MOODQNGPTAEDTA-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 3.72, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CO)cc3)cn12
InChIKey: AOMPHWKJTUPEOB-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 298.34, ALogP 1.8, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): [N-]=[N+]=NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: WKAUMCIXJXMGNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 283.31, ALogP 0.3, HBA 4, HBD 2, PSA 138.02, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)cc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: VTWJHFRMXJOJEE-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibition of human recombinant nSMase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.35, HBA 6, HBD 1, PSA 68.1, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nn1c(N)c(C#N)c(-c3ccccc3)c(C#N)c1=O)c(C)n2C(=O)c1ccc(N2CCCCC2)cc1
InChIKey: WWGRQDNBWICVDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.72, ALogP 5.1, HBA 10, HBD 2, PSA 159.17, QED 0.25
Compound (SMILES): NC(C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccn1
InChIKey: UKQHKKONLBBODO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 452.35, ALogP 4.56, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(C)c(=O)n(Cc3nc(C)c4c(Cl)cccc4n3)c(=O)n21
InChIKey: SVWGWWKTAPZKPA-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507, ALogP 1.87, HBA 10, HBD 1, PSA 116.34, QED 0.42
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIKey: APLCQEOLIQVWQN-OXQOHEQNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 435.55, ALogP 1.41, HBA 8, HBD 2, PSA 117.42, QED 0.75
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: RKRREHSILPLFDL-NGQVCNFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 646.19, ALogP 3.48, HBA 5, HBD 3, PSA 127.92, QED 0.19
Compound (SMILES): CCc1cc(CN(CC)c2ccc(F)cc2)cc(=O)n1CC1CC1
InChIKey: LJGLVFDLKSUWDD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.43, ALogP 3.99, HBA 3, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4cn[nH]c4c3)nc2c1
InChIKey: YBUVOLPFUVRGCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 396.46, ALogP 4.98, HBA 6, HBD 4, PSA 107.2, QED 0.33
Compound (SMILES): OCCNCc1ccc(-c2ccc(Br)cc2Cl)o1
InChIKey: GYKAMUMYGDTJMY-UHFFFAOYSA-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.61, ALogP 3.44, HBA 3, HBD 2, PSA 45.4, QED 0.83
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2cccc(-n3ccccc3=O)c2)c1OC
InChIKey: PZOQOOYFSLHXGO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.58, ALogP 3.34, HBA 9, HBD 4, PSA 156.34, QED 0.25
Compound (SMILES): CC(/C=C/C1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YZNRPKAOSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Inhibition of human full length Nurr1-RXRalpha transfected in COS7 cells
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): COc1cncc(NC(=O)c2ccnn3cc(-c4ccccc4)nc23)c1
InChIKey: FSDWOHNRBITTOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 345.36, ALogP 3.05, HBA 6, HBD 1, PSA 81.41, QED 0.61
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(Cl)cn2)c2c1COCC2
InChIKey: JOIYZVWBZFRJTG-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 376.85, ALogP 1.54, HBA 7, HBD 0, PSA 68.42, QED 0.75
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)cs2)cc(OC)c1
InChIKey: UUPDTTCIJXOSCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 156.16 nM (pChEMBL 6.809999942779541)
Descriptors: MW 455.56, ALogP 5.71, HBA 9, HBD 1, PSA 74.73, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(Cl)c(Cl)c4)n3)ccc12
InChIKey: CGMMDONRMIOYSB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.28, ALogP 4.5, HBA 8, HBD 2, PSA 116.16, QED 0.43
Compound (SMILES): O=C(CCCCN1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO
InChIKey: ZXISGKHCHKOQBB-HYBUGGRVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 525.4, ALogP 3.29, HBA 4, HBD 3, PSA 105.74, QED 0.26
Compound (SMILES): CC1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: VEWDWCKHTFNUTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.43, ALogP 6.16, HBA 5, HBD 1, PSA 62.66, QED 0.44
Compound (SMILES): COc1cc(-n2cc(CCCCN)[n+](C)n2)ccc1-c1nc(CCc2ccccc2)cs1.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: KAEZKJGDMKVMIA-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 448.62, ALogP 3.9, HBA 6, HBD 1, PSA 69.84, QED 0.3
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: IPYJKNQUBLHWAO-WFSLEWQFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 939.06, ALogP 4.93, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nc32)c1
InChIKey: GLRBJDQXLPBXND-HDICACEKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.61, ALogP 3.61, HBA 9, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12
InChIKey: LOYONFSMCYGINB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 500.6, ALogP 4.32, HBA 9, HBD 1, PSA 84.75, QED 0.38
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: FIDXYKFRGLNFAF-YPCHGGDPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.04, ALogP 3.68, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(Cl)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: RWBHBQMJZIBEBQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQYFDMZWAQQKGI-WKIKYWDLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1163.28
Compound (SMILES): C[C@@H]1[C@@H](c2ccc(F)cc2)OC(=O)N1c1cc(C#N)cc(C#N)c1
InChIKey: NJAIJURIMBUHLD-DIFFPNOSSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of human Delta 5 desaturase (unknown origin) expressed in human HepG2 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.31, ALogP 3.66, HBA 4, HBD 0, PSA 77.12, QED 0.85
Compound (SMILES): O=C1/C(=C/c2cc(-c3ccncc3)[nH]n2)Oc2cc(O)cc(O)c21
InChIKey: GBOVTWRCTMFMRT-UUASQNMZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using poly-Glu-Tyr (4:1) as substrate in presence of [gamma-33P-ATP] incubated for 2 hrs by radiometric kinase assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 321.29, ALogP 2.5, HBA 6, HBD 3, PSA 108.33, QED 0.63
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(OC)cc(OC)c3)nc12
InChIKey: PJFXFFSYRXZKDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 328.37, ALogP 2.29, HBA 6, HBD 1, PSA 82.03, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: FGJAFYUJIBFJCH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.83, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cn1ccc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: GHSPLSGQHWTGQA-ANCIUUTRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.96, ALogP 2.26, HBA 9, HBD 2, PSA 119.36, QED 0.41
Compound (SMILES): O=c1c2cncn2c2cccnc2n1Cc1cccnc1
InChIKey: UTBGZDLNSIQWAD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 277.29, ALogP 1.49, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): CN1Cc2c(-c3cccc(NS(N)(=O)=O)c3)ccnc2NC1=O.Cl
InChIKey: CPJXYOUEYPMMEB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.37, ALogP 1.34, HBA 4, HBD 3, PSA 117.42, QED 0.79
Compound (SMILES): CCN1C(=O)[C@H]2CCCN2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: DBRGDPVYCIASAT-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: DPHYGQAKQMREMZ-JELDOXETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 5794.29 nM (pChEMBL 5.239999771118164)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1CCOC2
InChIKey: DXCRLSOELNXSLW-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.4, ALogP 1.91, HBA 7, HBD 0, PSA 68.42, QED 0.72
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@](C)(O)C3)cc2cc1Cl
InChIKey: SMXNSFIYYUBDLJ-IMQJOWEQSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.85, ALogP 2.53, HBA 5, HBD 2, PSA 78.35, QED 0.88
Compound (SMILES): COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1
InChIKey: QNBMVIAVMRUVAY-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 30 secs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 319.32, ALogP 1.09, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccccn5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: NJQGZXLJDWIJDQ-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.61, ALogP 5.98, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(OC)c1
InChIKey: MQXMZBRXQKHABV-XMHGGMMESA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.53, ALogP 4.15, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOc2ccc(CN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1
InChIKey: IVARZBJJMMUJHI-QQCMMSCGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of SMARCA2 BD (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 936.12, ALogP 5.25, HBA 14, HBD 5, PSA 208.6, QED 0.08
Compound (SMILES): CCCc1nc2c(NC=O)nc3ccccc3c2s1
InChIKey: BYQWQEDCJGWEDQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 271.35, ALogP 3.37, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(OC(F)(F)F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: PHEGERKTBZOREL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.4, ALogP 4.64, HBA 5, HBD 2, PSA 93.21, QED 0.58
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCCC4=O)c3)n2)cc1Cl
InChIKey: UZGRUXHFIFOMNY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 22380 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.92, ALogP 4.26, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1)N1Cc2ccc(F)cc2C1
InChIKey: LAIYLGVPZPZFRQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using S6-peptide as substrate in presence of [33P]-ATP by HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 404.45, ALogP 4, HBA 3, HBD 2, PSA 78.09, QED 0.68
Compound (SMILES): O=C(OCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
InChIKey: LHUNAHOZEVLINA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 365.43, ALogP 3.2, HBA 6, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): Nc1ccc2c(c1)CC/C(=C\c1ccccc1)C2=O
InChIKey: LEOMIXJXOIBRNQ-GXDHUFHOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 249.31, ALogP 3.48, HBA 2, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: STSGHHNMBJSUTR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.89, ALogP 3.87, HBA 7, HBD 2, PSA 106.26, QED 0.62
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2Cc1ccc(F)cc1
InChIKey: PKWDWUSOSVAQMU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.36, ALogP 3.99, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2ccccc2)CC1
InChIKey: KCYQGEVDVJVGAR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 489.59, ALogP 4.08, HBA 5, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)cc3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: IWKPZVJQRAKJRS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of labelled SMRT peptide from BCL6 BTB domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.83, ALogP 2.79, HBA 7, HBD 2, PSA 102.04, QED 0.54