lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)N(CCO)CC43CCOCC3)c21
InChIKey: QTVPDNNYYUUVPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 1936 nM (pChEMBL 5.710000038146973)
Descriptors: MW 514.56, ALogP 3.38, HBA 8, HBD 3, PSA 104.02, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)c(N2CC3(CN(C)C3)C2)nc2cnc(-c3cnc4cccnn34)cc21
InChIKey: XYKISMBNQVUKPW-GOSISDBHSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.56, ALogP 2.86, HBA 9, HBD 0, PSA 84.45, QED 0.39
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ALUVIRDXTMPYNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 982.11, ALogP 5.46, HBA 14, HBD 2, PSA 189.57, QED 0.15
Compound (SMILES): O=C1CCC(c2cccc3[nH]ccc23)C(=O)N1
InChIKey: TVLLOHNMXCUABG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RRSSGWLYNZHLSI-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.57, ALogP 5.8, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIKey: TXNZPULAFIRLLJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 516.19, ALogP 5.2, HBA 6, HBD 1, PSA 93.95, QED 0.3
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)c(C)[nH]c4nn3)n2)CC1
InChIKey: RFLNEJJKOLAEFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 381.48, ALogP 3.54, HBA 7, HBD 2, PSA 91.85, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccc5ncsc5c4)c3)c(=O)c2c1
InChIKey: JUDUOIHTHIHCJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 581.48, ALogP 4.51, HBA 9, HBD 1, PSA 128.09, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(Nc2ccccc2C(C)(C)C)n1
InChIKey: QINDLRAUAAVTHB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human recombinant PI3K-p110beta extracted from baculovirus-infected Sf9 insect cells incubated for 1 hr by microbeta counter analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.61, ALogP 4.43, HBA 7, HBD 3, PSA 126.13, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: ORMABALWTIGMMO-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.3, ALogP 5.3, HBA 5, HBD 1, PSA 68.01, QED 0.33
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CC[C@H](F)C3)C43CCOCC3)c21
InChIKey: PSNYJZTVFOENQC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 585.66, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CC(c1c[nH]c3ccc(OC)cc13)N2
InChIKey: JCIIGTWSSUKAHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins followed by p-tyramine addition by amplex red reagent based fluorescence microplate reader assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 294.35, ALogP 3.89, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)CCCCCCCCC(=O)N6CCC(NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: ONZNIOPOKANKLF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 909.02, ALogP 5.28, HBA 10, HBD 3, PSA 181.01, QED 0.15
Compound (SMILES): CN1C(=O)[C@H](C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIKey: YTHNZIBVIZRJEX-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccs1
InChIKey: VZFHEABIBYXVLE-CDJQDVQCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 302.36, ALogP 2.5, HBA 5, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C(=O)NC1=S
InChIKey: DAQHCZZNIGIFNC-KGENOOAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.52, ALogP 4.1, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): NC(=O)[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: BXOCMSGWLJIEFQ-WHFBIAKZSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.02
Compound (SMILES): c1cc(N[C@@H]2CCNC2)nc(-c2cnc3ccccn23)c1
InChIKey: LSPAZTAZPMMNBM-GFCCVEGCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.35, ALogP 2.17, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2Cl)cc1)NC1CC1
InChIKey: LBBONEAFLQEIAI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-WBVITSLISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQTOANUVVZPDEE-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta2 nAChR assessed as reduction in acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1617.88
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(Br)cc21
InChIKey: KCBZUJLZOVQGRG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.34, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN(C)C)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ODTNNTFLFBDIFM-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 703.92, ALogP 7.65, HBA 9, HBD 0, PSA 116.28, QED 0.2
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: BTILXBLYQUCKKU-ZRDIBKRKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.48, ALogP 3.91, HBA 7, HBD 1, PSA 105.39, QED 0.26
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NC1CC1
InChIKey: AVGBJDLBEIJHAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 297.44, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)nc3c(C#CCO)cccc23)CC1
InChIKey: KXRPXGNXQVGLIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of LATS2 (unknown origin) using biotinylation labelled YAP peptide incubated for 90 mins in presence of ATP by HTRF method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 373.46, ALogP 2.21, HBA 6, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): Cc1cc(Oc2cnn(C)c2C(F)(F)F)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: CDNCGFKAORJZNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.32, ALogP 3.72, HBA 6, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCC(N)CC2)c(Cl)c1Cl.Cl
InChIKey: LZBCOBGMOWLYCR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 451.32, ALogP 2.08, HBA 7, HBD 4, PSA 137.72, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: IPGZTBWQGCCRLI-YTVONRCUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 3598 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1272.54
Compound (SMILES): NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: SHASTRWUODEZNQ-RITPCOANSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of Arg2 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 204.03
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: HLHXXNFSENUPNB-YOTICTQWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1258.52
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCO
InChIKey: KQRBVEQUZJNEER-FMIVXFBMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 269.34, ALogP 1.33, HBA 4, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): Cc1cc(Oc2cnn(C)c2C(F)(F)F)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: QMGHHMTZJKTGMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.38, ALogP 3.95, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)c(N2CCNCC2)nc2cnc(-c3cnc4cccnn34)cc21
InChIKey: JEICNGBHPARDOJ-QGZVFWFLSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.52, ALogP 2.52, HBA 9, HBD 1, PSA 93.24, QED 0.45
Compound (SMILES): CCCc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: JLFYUBSTDJSVRL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.45, ALogP 5.07, HBA 4, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: GNGUFOJVMJJPTP-NTEUORMPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 487.33, ALogP 3.6, HBA 5, HBD 3, PSA 95.86, QED 0.16
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: RAVWXTUUCQJESO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.31, ALogP 3.26, HBA 5, HBD 3, PSA 95.86, QED 0.2
Compound (SMILES): O=C1CC(Nc2cccc(-c3cnc4ccccn34)n2)CN1
InChIKey: IRVZDSGFAUORCI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 293.33, ALogP 1.7, HBA 5, HBD 2, PSA 71.32, QED 0.77
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1(C(=O)O)CCCCC1
InChIKey: UOZWAAIUYOFHNV-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.8, ALogP 1.97, HBA 4, HBD 2, PSA 95.94, QED 0.85
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)OCc2ccccc23)C1
InChIKey: PBNSSJGBEAYTDI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 449.94, ALogP 3.15, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: QXLIBFBXLNBEER-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 497.5, ALogP 4.57, HBA 6, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1
InChIKey: NDZMOXYPYAVMQI-XZOQPEGZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.58, ALogP 6.77, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Fc1ccc(-c2n[nH]cc2/C=N\Nc2nc3ccccc3[nH]2)cc1
InChIKey: MFXLYQKMAHONCS-JMIUGGIZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3118.6 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.33, ALogP 3.54, HBA 4, HBD 3, PSA 81.75, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)O)C1
InChIKey: FUFBVYUKSQRBQO-HAQNSBGRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.43, ALogP 3.04, HBA 9, HBD 2, PSA 145.84, QED 0.5
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(C#N)cc14
InChIKey: JAZKSDGHNQZRIA-UEIODULNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.42, ALogP 2.7, HBA 5, HBD 1, PSA 65.36, QED 0.62
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: ATJVTOFPWSAEHV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as decrease in MDP-stimulated IL-8 release incubated for 24 hrs by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.33, ALogP 4.94, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): Cc1cn2nc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc2n1C1C2CCCC1C2
InChIKey: UBSIFRVYFQKQRA-RNVDTXORSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.51, ALogP 3.25, HBA 8, HBD 2, PSA 83.51, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAEFTSGAEVMAOD-YTVONRCUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1272.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: RUECMFXMSUXPFP-YYDVXUJVSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human MDA-MB-231 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2834.38
Compound (SMILES): O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCOCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: UGAFTUKVOOOCIZ-CXQXXXPTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 901.93, ALogP 4.61, HBA 12, HBD 5, PSA 210.11, QED 0.06
Compound (SMILES): CC1=C2O[C@]34OC(c5ccccc5)CC(O)=C3C(=O)C(C)(C)C(=O)[C@]4(C)CC2=C(O)C(C(=O)/C=C/c2ccccc2)C1=O
InChIKey: RYTAIIZEDDXHQQ-OOCDPKCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.63, ALogP 5.83, HBA 8, HBD 2, PSA 127.2, QED 0.34
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: VVCPCWCEHZHNSY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 315.33, ALogP 2.72, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cl.c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
InChIKey: OIBVXKYKWOUGAO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: UKSPEXTYVPJHIA-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 385.44, ALogP 2.35, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: IJZJLOLGLLYAAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.45
Compound (SMILES): Cc1cc(Oc2ccnn2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: MZOXJYIIHJODIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.39, ALogP 2.93, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cc(-n2c(Cl)nc3cnc(Cl)cc3c2=O)ccc1Cl
InChIKey: ZCMRPEDRCRAUNX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.76, ALogP 4.41, HBA 7, HBD 1, PSA 117.74, QED 0.32
Compound (SMILES): Clc1ccc2c(c1)CC1(CCOCC1)Cc1nnc(N3CCN(c4cccc5c4OCC5)CC3)n1-2
InChIKey: SXCLSMNUVAECMM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.02, ALogP 4.08, HBA 7, HBD 0, PSA 55.65, QED 0.54
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: CNAORADEVWEQSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.42, ALogP 2.66, HBA 5, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: VBSFJEXNLVCUPB-KRXBUXKQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.15, ALogP 4.8, HBA 3, HBD 0, PSA 60.21, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: VDJWYJYGAOEOBA-ACCUITESSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.41, ALogP 4.54, HBA 5, HBD 1, PSA 68.01, QED 0.42
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: CDHHQHPMWXDLLD-PIVKCEEPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.03, HBA 7, HBD 3, PSA 136.82, QED 0.22
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-GWHBCOKCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(C4CC4)cn23)n1
InChIKey: SRCLLEDPPXOXGH-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 337.4, ALogP 3, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCCCC4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: CAWQAVHDYYRGCQ-AREMUKBSSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 519.09, ALogP 5.8, HBA 6, HBD 1, PSA 71.74, QED 0.34
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(COc2cccc(C(=O)O)c2)c1
InChIKey: AUKSQADXHFNMEE-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cccc(COc2ccc(C(=O)O)cc2)c1
InChIKey: AYPKQEZVNLJXSU-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=c1c(N2CC3CC(C2)N3)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: ZOLFHICGNFBOAK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.51, ALogP 2.1, HBA 9, HBD 1, PSA 93.24, QED 0.45
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: HNCBDGOGCXGPQL-HPIZBCMHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.45, ALogP 5.09, HBA 5, HBD 1, PSA 68.01, QED 0.28
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2cc1C(C)(C)O
InChIKey: LTXWTUOJYCPYEI-CQSZACIVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 (unknown origin) transfected in HEK293 cells incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): N=C(N)NC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: NPQFSPLHUFOSIZ-RITPCOANSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 246.08
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)c(C)nn4cn3)n2)CC1
InChIKey: YCRSFRKUGKQQRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.48, ALogP 3.31, HBA 8, HBD 1, PSA 80.47, QED 0.73
Compound (SMILES): CN1Cc2nc(Nc3cc(C4CC4)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: SKYWOBDJUDVLDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 509.61, ALogP 4.2, HBA 8, HBD 2, PSA 111.19, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1ccc(F)cc1
InChIKey: OUCXFJLVSNXKFS-JHTSHKICSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human Gal-fused LXRbeta expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.64, ALogP 6.31, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C=C(CO)CC[C@H]2C(C)C)c(O)c1
InChIKey: HQWTZGLRGCSGTB-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from CHO cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.48, ALogP 4.9, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CC5(CCNC5)C4)n3)n2c1
InChIKey: BBKKFCZZAZLULJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.42, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.73
Compound (SMILES): Cc1cc(C)c(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)c1
InChIKey: RJDNGSODJVJECH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in pam3CSK4 induced TNFalpha secretion incubated for 3 hrs by HTRF method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.53, ALogP 4.21, HBA 5, HBD 2, PSA 61.28, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: KPKVXBUKMZIGPN-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 355.42, ALogP 2.35, HBA 6, HBD 3, PSA 74.48, QED 0.67
Compound (SMILES): OC1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(c3cccc4c3OCC4)CC2)C1
InChIKey: JIHGIRMLBHLCGE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.93, ALogP 2.64, HBA 7, HBD 1, PSA 66.65, QED 0.66
Compound (SMILES): O=C1c2ccccc2CCN1C1CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: OVUFMSQWGKGUDQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.01, ALogP 3.43, HBA 7, HBD 0, PSA 72.72, QED 0.53
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](Cc4ccccc4)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: SCOMZOBAHQZRAU-XNOVZOIQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.75, ALogP 5.64, HBA 7, HBD 3, PSA 136.82, QED 0.13
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccc(F)cc1
InChIKey: APGAKPLZUBGVHF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface CD73 in human MDA-MB-231 cells incubated for 90 mins in presence of AMP by Green Malachite Phosphate assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 370.34, ALogP 0.41, HBA 6, HBD 4, PSA 146.62, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1
InChIKey: AVJLXHVXNYOEDW-ACCUITESSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 1, PSA 68.01, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cc(C(F)F)n(C)n3)cc(C)n2)n1
InChIKey: YKSRQGRGNDJFMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 373.36, ALogP 3.81, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC5(CC4)OCc4ccccc45)n3-2)OCCO1
InChIKey: MQXLYIKREIXAEQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.95, ALogP 3.79, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): N[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCOCC1
InChIKey: LRYBXHHHDSTXLG-ZJUUUORDSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 274.13
Compound (SMILES): O=C1CCC(c2ccc3[nH]ccc3c2)C(=O)N1
InChIKey: SNIYLAICAJNQJC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1
InChIKey: FMCODQPNVKKENU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface CD73 in human MDA-MB-231 cells incubated for 90 mins in presence of AMP by Green Malachite Phosphate assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.35, ALogP 0.27, HBA 6, HBD 4, PSA 146.62, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: OUXMVSMZCBYMLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: OBBQLJONBPIFJQ-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.39, ALogP 7.89, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: FTLRXYYBGKVSBQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.14
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)cc3C2=O)C(=O)N1
InChIKey: RORGXBZSQPVGQZ-SIOTYANSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 935.97, ALogP 6.45, HBA 10, HBD 4, PSA 195.79, QED 0.07
Compound (SMILES): COCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: YNPLAFXMEXYZCS-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 484.34, ALogP 6.74, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC(C(N)=O)C4)CC2)c1C
InChIKey: DJDMJBZIEZIKNW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.97, ALogP 3.06, HBA 6, HBD 1, PSA 80.28, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3c(NCCOCCOCCOCCNC(=O)c4ccc(O[C@H]5CC[C@H](NC(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: RHLGLQOPXQYYFK-HDGSNFBOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 854.88, ALogP 4.75, HBA 11, HBD 5, PSA 194.89, QED 0.08
Compound (SMILES): FC(F)Oc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: GZNUMHPRTTZGTC-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.34, ALogP 2.72, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc(F)cc2)cc1
InChIKey: JIAMJPUZVGEHTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.44, ALogP 2.64, HBA 4, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ZBJLHSSLVIQCKW-HNRBIFIRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 750.97, ALogP 9.72, HBA 8, HBD 0, PSA 113.04, QED 0.14