lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: WWARMJYUYZKGTE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 271.36, ALogP 3.06, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): Nc1cc(-c2cc(C3CCNCC3)n[nH]2)ccn1
InChIKey: QRDADMUYUNCQDD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 401.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.31, ALogP 1.52, HBA 4, HBD 3, PSA 79.62, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)C(F)(F)F
InChIKey: MTXDMTPPFNPSCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.48, ALogP 6.41, HBA 3, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): CC1(CC/C=N/Nc2nc3ccccc3s2)CCc2cc(OCc3ccc(F)cc3)ccc2O1
InChIKey: XZZBEVKWMQCPFH-MUFRIFMGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 475.59, ALogP 6.98, HBA 6, HBD 1, PSA 55.74, QED 0.22
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: IPGYSZCABXGCLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.49, ALogP 3.12, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CN(c1ccccc1)c1cc(C(F)(F)F)nc(OCCC(=O)O)n1
InChIKey: POTMBUSFAIMECV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.29, ALogP 3.12, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): CC(O)CN1CCCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CMZINDIOOQTQCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.57, ALogP 3.19, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NCC(C)C)c3)nc2c1
InChIKey: ZVYJXZVOFLDMLW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.29
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3=CCOCC3)cc12
InChIKey: GWFVXLVMQSOGCS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.42, ALogP 2.62, HBA 5, HBD 1, PSA 63.27, QED 0.93
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc4cc[nH]c34)nn2)nc(N)n1
InChIKey: SVCYCYNYJHLYHC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UWUFZBBTPNPUEY-NDWCYBODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1204.45
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
InChIKey: MGGANBWHQUWTFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 548.57, ALogP 7.14, HBA 7, HBD 2, PSA 98.36, QED 0.22
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6CC5CN6)cn4)ncc3F)ccc2nn1C
InChIKey: UHTVRDCQODDDFJ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 458.55, ALogP 3.98, HBA 8, HBD 2, PSA 83.79, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccc(F)cc1F
InChIKey: HNMBTZKYHKSCNH-BTYIYWSLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 561.59, ALogP 1.56, HBA 6, HBD 6, PSA 165.73, QED 0.18
Compound (SMILES): O=C(NCC(F)(F)F)c1cncc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1
InChIKey: GTXONKYCTWPXEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: ZKAKSFVINDWSEZ-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 453.55, ALogP 4.27, HBA 8, HBD 1, PSA 79.3, QED 0.48
Compound (SMILES): O=C(NCC(F)(F)F)c1cccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)n1
InChIKey: FCZNMMNTWMSUIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: IELXVRGBXDSTMS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.63, ALogP 7.63, HBA 8, HBD 1, PSA 87.5, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](C)NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: RSPOVGREJRFLGM-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.29
Compound (SMILES): COCCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: QCLJQTOGBRCCMK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 634.71, ALogP 7.39, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc4cnccc4cc23)n1
InChIKey: PUALMDIOHBZAKU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: GMTGHABHNFHVDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.6, ALogP 6.33, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C)CC1
InChIKey: OQLLMWUHODFBDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes assessed as inhibition of 1'-hydorxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.53, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)C(=O)CCl
InChIKey: UHWWQVIZIUYBQB-JHLQHZFVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3020.15 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.05, ALogP 5, HBA 2, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: GDTOSPRAGXEUCT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.61, ALogP 5.85, HBA 7, HBD 2, PSA 112.25, QED 0.19
Compound (SMILES): CS(=O)(=O)CCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: OMCCUSVDZBXCOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 1.69, HBA 8, HBD 1, PSA 129.88, QED 0.67
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCC3)nn12)c1ccc2ccccc2c1
InChIKey: VPSJYJFFXUZBBI-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 470.58, ALogP 3.92, HBA 7, HBD 2, PSA 104.68, QED 0.46
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C(=O)O)cc2)NC1=O
InChIKey: PWMRLJZAYIUSAF-CKWFMCAISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 646.83, ALogP 4.62, HBA 5, HBD 5, PSA 153.7, QED 0.17
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCS(=O)(=O)CC3)nc2)c(F)c1
InChIKey: YBYXPERTEITLBD-TVSCDJBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfap-henazolum as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.48, ALogP 1.27, HBA 8, HBD 1, PSA 112.4, QED 0.69
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(F)cnc4OC)c3F)ccc12
InChIKey: IRLYMMZQCUWWRO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.45, ALogP 2.98, HBA 7, HBD 2, PSA 114.69, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCC)CC2)c(C(=O)N(C)C)c1O
InChIKey: ONZCWHNGJMOHQQ-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 754.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 411.59, ALogP 6.04, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): COc1cc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)ccn1
InChIKey: JLUSJUYKUYJTBL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to his-tagged BRG1 bromodomain (unknown origin) by alpha-LISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.44, ALogP 2.16, HBA 8, HBD 2, PSA 100.63, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc(Cl)c(Cl)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SDTDMJAFVFSTRT-CTOKTTQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.63, ALogP 7.65, HBA 5, HBD 1, PSA 60.03, QED 0.29
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3ccc(Cl)cc32)n1
InChIKey: XYLDRLPXHZJVCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.22, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: GWVHGLSTJNZJEL-QKDODKLFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 690.9, ALogP 3.57, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: ZITZYNQSTDWKGI-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 553.07, ALogP 6.36, HBA 7, HBD 1, PSA 83.48, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Br)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: CYLYVYMONCSAQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.16, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: PGGBWIJMXQPVBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5314 nM (pChEMBL 5.28000020980835)
Descriptors: MW 520.54, ALogP 6.02, HBA 6, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): COCCN(CCc1ccc(Br)cc1)C1CCN(c2nccs2)CC1
InChIKey: ZIMCMBNSEPJKGB-UHFFFAOYSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 424.41, ALogP 4.07, HBA 5, HBD 0, PSA 28.6, QED 0.64
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-LITSAYRRSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Cc1onc(-c2c(Br)cccc2Br)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: POPQRBIVDLIGRH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.12, ALogP 4.05, HBA 6, HBD 1, PSA 103.6, QED 0.26
Compound (SMILES): CC(C)c1ccc(CC(C)c2sc(N)nc2C(=O)O)cc1
InChIKey: FNKMDTXRMVZUEY-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 304.42, ALogP 3.89, HBA 4, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCC(N)CC1
InChIKey: QIGCMKYIJHDOEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.65, ALogP 4.19, HBA 7, HBD 3, PSA 109.82, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(F)c(Cl)c1
InChIKey: XHZSUEXQZOQCLO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 425.89, ALogP 4.17, HBA 5, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): C[C@@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-HOOCCGKBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using AMMC as substrate incubated for 40 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)c3n[nH]c(O)n3)C2)c(OC(F)F)n1
InChIKey: VNSQKDOQBGRKNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.48, ALogP 2.97, HBA 7, HBD 3, PSA 133.33, QED 0.47
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIKey: MLIGVCDYNONMTC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 304.82, ALogP 3.31, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CN1CCN(C(=O)Cn2cc(CNC(=O)Nc3ccc(F)cc3F)c3cc(F)ccc32)CC1
InChIKey: HKHQEYYGONFDJK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.47, ALogP 3.15, HBA 4, HBD 2, PSA 69.61, QED 0.62
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: AEFSLXKVONEDJJ-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 712.59, ALogP 3.63, HBA 12, HBD 2, PSA 175.14, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C3=CS(=O)(=O)c4ccccc4C3=O)on2)cc1
InChIKey: OWXFHZPVTDWPGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 64440 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.38, ALogP 3.36, HBA 6, HBD 0, PSA 86.47, QED 0.71
Compound (SMILES): O=C(CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: IIDAWWQDGZPYHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 572.73, ALogP 6.59, HBA 7, HBD 3, PSA 99.1, QED 0.08
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCCC4)nc3n2)CC1
InChIKey: NCGFNVMUBMJNPD-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 483.62, ALogP 4.78, HBA 7, HBD 1, PSA 78.66, QED 0.44
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: HFSSXKOWYYRDCV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by P81 filter-binding method
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIKey: SYQXQOXHZWUOQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.96, ALogP 5, HBA 2, HBD 4, PSA 86.02, QED 0.44
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: ALVQQLFALDFAEZ-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.62, ALogP 6.85, HBA 7, HBD 2, PSA 103.59, QED 0.21
Compound (SMILES): Clc1ccc2c(c1)CC1(CCCOC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: LPFHAXLWSVRKLS-KQAFIPIZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465, ALogP 5.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1C
InChIKey: DDTRSQVBDTUDJB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.48, ALogP 5.62, HBA 4, HBD 2, PSA 54.26, QED 0.48
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JKDWGBYCLOGIMA-YUIPBYEFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Antagonist potency at human NMUR2 stably expressed in CHO cells by Fluo-4 AM dye based calcium mobilization assay
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 912.13, ALogP 0.93, HBA 9, HBD 11, PSA 310.6, QED 0.03
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: DFDUUPBFMOPMBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 1.4, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCOC)c2n1
InChIKey: SPIQQRISTXTNBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.92, ALogP 4.17, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: LKRDPVWRAPYBTP-ROUUACIJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 411.44, ALogP 4.53, HBA 3, HBD 2, PSA 64.92, QED 0.65
Compound (SMILES): C[C@H]1CN(C2CCN(c3cc(F)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MQOGPGGGVBLMMY-KKSFZXQISA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NCc3ccc(N(C)C)cc3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: KJGMBGXXQMKOLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 661.83, ALogP 6.05, HBA 9, HBD 2, PSA 114.15, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CCCC(=O)O)C2)c(OC(F)F)n1
InChIKey: LIIKWYQZJVQUOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.52, ALogP 4.09, HBA 5, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: BJWZUPXLKJSLSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.89, ALogP 1.91, HBA 6, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): COc1ccc2c(=O)c(/C=N/NC(=O)OCc3ccccc3)coc2c1
InChIKey: ZNJRBVAMCQZUKX-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.35, ALogP 3.06, HBA 6, HBD 1, PSA 90.13, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc4ccccc4c3)nn2)cc1
InChIKey: BQMROFMBUHNVMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 478.6, ALogP 3.4, HBA 6, HBD 2, PSA 115.04, QED 0.38
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): COc1cccc2c1N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3C)CC1)C2
InChIKey: LMZFFQWZRMWDJL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.6, ALogP 6.94, HBA 3, HBD 0, PSA 36.02, QED 0.36
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ncccc34)nn2)nc(N)n1
InChIKey: YYICOJMDBXPVCS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 214.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2ccccn2)c1
InChIKey: PSIBOGAVFUGWNZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.43, ALogP 2.67, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: DKYXZFLPCTUSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 490.56, ALogP 1.62, HBA 7, HBD 3, PSA 159.76, QED 0.39
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: ADRVUGPWBAQVJT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 848.91, ALogP 3.79, HBA 12, HBD 1, PSA 166.29, QED 0.27
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIKey: FRXMRVOOBZYGJS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.52, ALogP 3.62, HBA 7, HBD 1, PSA 106.09, QED 0.63
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-UHSQPCAPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cn1
InChIKey: QZANLWMYLQERSP-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.35, ALogP 3.82, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)N4CCC[C@H](C(=O)NO)C4)cc1F)(C3)C2
InChIKey: LCNIHNCQNLKTSB-XNCTUZGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 522.64, ALogP 3.6, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: OBHQPSUABDLKKX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.45, ALogP 3.27, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1=O
InChIKey: GCFDEMPCVRRYBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 616.68, ALogP 3.75, HBA 11, HBD 2, PSA 151.35, QED 0.43
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(N)=O)CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UMBQLXXRRAXGKA-CEVYIAARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 720.83, ALogP -1.42, HBA 9, HBD 7, PSA 246.36, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: FJIUMDPDBIDHCQ-MVSFAKPFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: WGTYRLINDSCBGC-AFEGWXKPSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 774.97, ALogP 4.92, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): COc1cc(S(=O)(=O)C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: ZEKSHZPTKVTANE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 313.3, ALogP 1.5, HBA 5, HBD 1, PSA 78.62, QED 0.89
Compound (SMILES): CNC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: VELZIBCSBGEGFC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.31, ALogP 3.18, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(Br)cc2)C(=O)N1
InChIKey: ODLFIJXDFCHIRY-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.13, ALogP 1.75, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): COCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JOEMUNCWURFVTK-VXMCLGGDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.96, ALogP 4.78, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: RLJNIQLDFASOAA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.33, ALogP 4.49, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: ORIYXJMMWOOZBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.46, ALogP 1.86, HBA 7, HBD 1, PSA 112.07, QED 0.63
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(Cl)c2)CCCCC1
InChIKey: DZJQVDVQZXBWKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.96, ALogP 5, HBA 2, HBD 4, PSA 86.02, QED 0.44
Compound (SMILES): CC(C)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-DUXKGJEZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: UOHYCDPYXMVDEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 540.62, ALogP 3.34, HBA 6, HBD 2, PSA 144.07, QED 0.31
Compound (SMILES): COc1ncc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: JXGUFPHFHYMLBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.52, ALogP 4.92, HBA 7, HBD 2, PSA 112.25, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUSGWUPZVRFBOU-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): Cc1ccccc1-n1cncc1-c1cc(C(C)C)c(O)cc1O
InChIKey: KSRSWEFWXVBSOA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.38, ALogP 4.38, HBA 4, HBD 2, PSA 58.28, QED 0.75
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: HBXQTVPEEXIIMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): CCCCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: UXIHCIYDMGYKSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 282.37, ALogP 1.29, HBA 6, HBD 2, PSA 72.68, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: QZVZYYPXIAWQHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.23, ALogP 2.24, HBA 6, HBD 2, PSA 124.79, QED 0.75