lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C#Cc1c(-c2ccc(OCC(=O)NC3CC3)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: AHTOQJRRSQMZFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 497.5, ALogP 4.57, HBA 6, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): C/C=C1/C[N+]2(CC3CC3)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccccc14.[Br-]
InChIKey: CEGONQFDCHKZDR-DDEGIQPWSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 377.51, ALogP 3.76, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): CCN(CC)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: QHSZIUORAVDBDJ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 490.61, ALogP 3.7, HBA 8, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCNc2ccc(C3CCC(=O)NC3=O)cc2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: PBGKJECWPCLNGM-RWXFGYRSSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 892.05, ALogP 5.6, HBA 14, HBD 6, PSA 226.07, QED 0.04
Compound (SMILES): CC1(C)Cc2cccc(N3CCN(c4nnc5n4-c4ccc(Cl)cc4CC4(C5)OCCO4)CC3)c2O1
InChIKey: OBIIUWNJPRROII-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.02, ALogP 3.8, HBA 8, HBD 0, PSA 64.88, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CSC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)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)C2=O)cc1)C(C)C
InChIKey: ITAOHWOEEWAROD-UQZMKVFVSA-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 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2928.56
Compound (SMILES): CC(=O)NCCC[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: YQGRZGCPYWNKFE-FQRALLDASA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 649.75, ALogP 0.83, HBA 9, HBD 5, PSA 180.09, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: AZRVCERBAMDKDQ-BULIMZIHSA-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 557.65, ALogP 4.42, HBA 7, HBD 3, PSA 136.82, QED 0.21
Compound (SMILES): O=C(CSC1Nc2ccccc2C(=O)N1c1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: RVMPKXVQMJHMEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.03, ALogP 4.78, HBA 5, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): O=c1[nH]cc(-c2cc(NCCc3ccccc3)c(-c3cccs3)nn2)c(=O)[nH]1
InChIKey: OQUZCVMQYVQXAL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.46, ALogP 2.9, HBA 6, HBD 3, PSA 103.53, QED 0.47
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2ccccn2)c2c(N)ncnc21
InChIKey: IOWNHWRBCSMFNP-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 361.41, ALogP 3.58, HBA 8, HBD 1, PSA 108.54, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3cccc4ccccc34)n2)c(C(=O)O)c1
InChIKey: RIWAHSFQGIAROI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.42, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.5
Compound (SMILES): O=C(CO)NCCc1cc(O)c(O)cc1I
InChIKey: NZLYHOUVYYLMJE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.11, ALogP 0.35, HBA 4, HBD 4, PSA 89.79, QED 0.47
Compound (SMILES): COc1c(C)c(O)c(C=O)c(O)c1C(=O)[C@H]1CC(CCC=C(C)C)=CC[C@@H]1c1ccccc1
InChIKey: XLJIRBMYVUVTKC-YADHBBJMSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.56, ALogP 6.28, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: PVLNMJCQMSIFFD-WHYDHWCJSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 607.71, ALogP 0.65, HBA 9, HBD 5, PSA 177.01, QED 0.34
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c1
InChIKey: JBHJYUOCGFPTOC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 387.39, ALogP 5.06, HBA 4, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2c(O)cc(Cl)cc2Cl)nn1
InChIKey: QQOJHRQARYBMKK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.15, ALogP 3.22, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3ncn(C)n3)cc(C)n2)n1
InChIKey: DVDWTAPJJMMHFT-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 2.27, HBA 7, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3nnn[nH]3)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: RUDIRJFGFNZJEA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using linear pBR322 as substrate assessed as conversion of NADH to NAD+ preincubated for 10 to 15 mins in presence of pyruvate kinase/lactate dehydrogenase mix followed by ATP addition and measured after 30 mins by ATPase assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 422.28, ALogP 2.9, HBA 6, HBD 3, PSA 111.82, QED 0.6
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IUYYSXCGGXBBGN-GUCDECIDSA-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 599.73, ALogP 5.44, HBA 7, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): Cc1cc(C)cc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c1
InChIKey: AQUXKZJUSQYCPG-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.42, ALogP 4.73, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): CN1CCC(N2Cc3nc(Nc4ccc(-c5cnc6cc(F)ccn56)c5c4C(=O)NC5)ccc3C23CCOCC3)C1
InChIKey: JAIJFTMABBUSLB-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 = 359.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 553.64, ALogP 4.05, HBA 8, HBD 2, PSA 87.03, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)O)cc21
InChIKey: YTHNZIBVIZRJEX-JOCHJYFZSA-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 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 456.55, ALogP 3.22, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4c(Cl)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: NWSVAEQTLPUAKA-UHFFFAOYSA-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 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 523.47, ALogP 5.21, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): Cc1cc(F)cc(Nc2ncccc2C(N)=O)c1
InChIKey: PNQMRLLDWZJLNE-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 245.26, ALogP 2.37, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
InChIKey: HXJNPTQRPZSTHS-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.44, ALogP 2.74, HBA 6, HBD 3, PSA 74.48, QED 0.66
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: XVEOABXUMDBCBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.04, ALogP 5.37, HBA 7, HBD 6, PSA 144.48, QED 0.1
Compound (SMILES): C=CCNC(=O)CO
InChIKey: LYRWBZKKWOABKY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.72, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)N(CCN3CC[C@H](F)C3)CC43CCOCC3)c21
InChIKey: PUDVNEOOABALBV-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 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 585.66, ALogP 4.43, HBA 8, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(O)c2)cc1
InChIKey: FFEHYVVZOKJHPZ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1nc2cnc(-c3cnc4cccnn34)cc2n(Cc2ccccc2)c1=O
InChIKey: IFVTYIFBJSTBMQ-RTBURBONSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 464.53, ALogP 2.44, HBA 9, HBD 0, PSA 84.45, QED 0.4
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CC5(CNC5)C4)n3)n2c1
InChIKey: WGQUSQTWZRXHGK-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.39, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NCCO
InChIKey: NTNLPWUOLXQIJS-DOFZRALJSA-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 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 405.58, ALogP 4.78, HBA 4, HBD 2, PSA 75.63, QED 0.2
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCOCC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: ZLISVPALSNLZCW-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.46, ALogP 2.22, HBA 8, HBD 4, PSA 133.83, QED 0.49
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2c1
InChIKey: DUHNXJPMZQUXOC-CYBMUJFWSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 343.38, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC1CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: HXRJTENPKYMMOO-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494, ALogP 3.47, HBA 7, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-XVVVBQDPSA-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 = 404.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(CCCCn2ccc(=O)c(O)c2)cc1C
InChIKey: WANZULUUEIDVQJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 271.36, ALogP 3.19, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CN(C)CCN1C(=O)C2(CCOCC2)c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc21
InChIKey: NLMQWECQMXELRC-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 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 555.61, ALogP 3.48, HBA 8, HBD 2, PSA 104.1, QED 0.38
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: RGTSQUMZQRAVNI-DWMZJLLJSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 605.69, ALogP 2.14, HBA 9, HBD 3, PSA 148.19, QED 0.42
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3Cl)cc2C(N)=O)c1
InChIKey: QBMHNAJRNLLZML-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.82, ALogP 4.77, HBA 4, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)O)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: IKORQWSTSAQROI-FQEVSTJZSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.69, ALogP 3.63, HBA 11, HBD 4, PSA 176.07, QED 0.16
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Oc3cccc([C@H](C)N(C)C)c3)c2c1
InChIKey: BTMINCBPYFAEBH-INIZCTEOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.48, ALogP 4.43, HBA 3, HBD 2, PSA 57.36, QED 0.68
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-KDURUIRLSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2N)c1
InChIKey: GKKSEORWFYILJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.46, ALogP 2.6, HBA 6, HBD 4, PSA 144.71, QED 0.26
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: UXGUJALWZMMZLG-DEOSSOPVSA-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 481.62, ALogP 6.11, HBA 5, HBD 1, PSA 70.87, QED 0.37
Compound (SMILES): CN(C)CCN1CC2(CCOCC2)c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc21
InChIKey: GUFLCZJBCCWYAZ-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 541.63, ALogP 3.95, HBA 8, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CSC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)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)C2=O)C(C)C)cc1)C(C)C
InChIKey: UTITTYBXMHFWPF-MDOIBVLWSA-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 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2970.64
Compound (SMILES): O=C1CCC(c2cc3ccccc3[nH]2)C(=O)N1
InChIKey: OTQCSCYSDJXPEE-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)[C@H](CCCB(O)O)CN1CCCCC1
InChIKey: YFLUTPDCLKEPJG-MNOVXSKESA-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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 272.15
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc3c(cc2c1=O)OCO3
InChIKey: COICBLNIHFVFLF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin) using Z-FR-AMC as substrate by spectrofluorometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.28, ALogP 2.9, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
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)N[C@H](C(=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)C(C)C)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: FNDOGHGBKJNWOE-UEYIASDQSA-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 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2876.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-n3nn[nH]c3=O)cc2N2CCN(c3ccccc3)CC2)c(Cl)c1Cl
InChIKey: FLIVATWEKLTCSD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using linear pBR322 as substrate assessed as conversion of NADH to NAD+ preincubated for 10 to 15 mins in presence of pyruvate kinase/lactate dehydrogenase mix followed by ATP addition and measured after 30 mins by ATPase assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 513.39, ALogP 3.48, HBA 7, HBD 3, PSA 114.94, QED 0.38
Compound (SMILES): O=C1CCN(c2n[nH]c3ccccc23)C(=O)N1
InChIKey: KJYFBXGDLVYKFV-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.23, ALogP 1.01, HBA 3, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): CCCC[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: CCPVYVHXABZBQM-ZJZTZOFWSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 606.72, ALogP 2.1, HBA 8, HBD 4, PSA 150.99, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3c(F)c(F)c(F)c(F)c3F)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: HCGVAASRZBKUCX-OYRHEFFESA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 812.87, ALogP 9.98, HBA 8, HBD 0, PSA 113.04, QED 0.09
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=CSC2C=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: JRWDCABDBLAISB-VMMRJOKASA-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 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 2851.43
Compound (SMILES): CC(C)(C)c1onc(-c2c(Br)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: BPRSNOGAKKKHKL-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 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 585.29, ALogP 8.11, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccccn23)c1
InChIKey: CXDACHCGMUKZFQ-GJZGRUSLSA-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 = 9176 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.35, ALogP 2.72, HBA 4, HBD 2, PSA 41.36, QED 0.78
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C#N)cn4n3)n2)C[C@@H]1F
InChIKey: BPPIWKMDLYHLIU-RBUKOAKNSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.55, ALogP 2.96, HBA 11, HBD 1, PSA 114.76, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)[C@@H](CF)CCCB(O)O
InChIKey: ZKMSQMIVSQWPNO-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 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 207.01
Compound (SMILES): CN(C(=O)CN1C(=O)COc2ccc(Br)cc21)C1(C(=O)O)CCCCC1
InChIKey: VOMPVDGJKHWQRP-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.28, ALogP 2.42, HBA 4, HBD 1, PSA 87.15, QED 0.8
Compound (SMILES): CC[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCOC2
InChIKey: TXYDPCPGCYNABV-GIGMEPJLSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 4, PSA 150.99, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-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 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): CN1CCC2(CC1)c1ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc1CN2C
InChIKey: JGPRZTYABKWHHD-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 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 497.58, ALogP 3.89, HBA 7, HBD 2, PSA 77.8, QED 0.45
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCCC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: HCFDEXQEMGZOTD-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.46, ALogP 2.99, HBA 7, HBD 4, PSA 124.6, QED 0.51
Compound (SMILES): O=C1CCC(c2n[nH]c3ccccc23)C(=O)N1
InChIKey: NASWPTSEOUAGHV-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 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: FASWXBMDPAEJDK-YRNVUSSQSA-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 466.45, ALogP 3.3, HBA 8, HBD 2, PSA 125.62, QED 0.25
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(F)cc3F)cc2C(N)=O)c1
InChIKey: FKAPFUVNOPCJBJ-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.35, ALogP 4.39, HBA 4, HBD 3, PSA 80.04, QED 0.62
Compound (SMILES): C=CC(=O)Nc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: NAFCNDJFDXDDCQ-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 533.37, ALogP 4.76, HBA 6, HBD 2, PSA 110.16, QED 0.35
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)NCCC(=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: PYORDJPPUSZXHZ-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 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1272.54
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)(F)F)cn2)n1
InChIKey: SUMGRVMMIPEOFT-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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.36, ALogP 3.64, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): CN1Cc2nc(Nc3cc(Cl)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: DQFQOIHZOGHIQO-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 503.99, ALogP 3.98, HBA 8, HBD 2, PSA 111.19, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)NCCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: IPPCPOXSLCQWQM-XGGZZUFLSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 826.96, ALogP 4.21, HBA 14, HBD 3, PSA 210.6, QED 0.11
Compound (SMILES): Cc1cc(Oc2cc(C)nn2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: MOVFOPOEGLJBPX-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 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.41, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCNC3CCN(C)CC3)c2cc1OC
InChIKey: GTFSJMZEXMPUJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET analysis
Measurement: IC50 = 20.15 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.57, ALogP 5.39, HBA 6, HBD 1, PSA 55.85, QED 0.4
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cc(Br)ccc21
InChIKey: YKTIAOAQIAWZDN-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.34, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.61
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IHSNUMQVTPDGDV-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: RIVMTRITAVCXHN-XNYCMSQESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): Cc1cn2nc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2n1C(C)C
InChIKey: VWOICKOMKJXZLQ-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.51, ALogP 2.76, HBA 10, HBD 1, PSA 112, QED 0.5
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2cc3c(Nc4cccc(F)c4)ncnc3cc2NC(=O)C1
InChIKey: ZUXMJUXKMHSWTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 525.5, ALogP 1.18, HBA 9, HBD 5, PSA 177.09, QED 0.31
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(N5CCCCC5)CC4)n3-2)OCCO1
InChIKey: WCUZKFFWOPTWGC-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 = 998 nM (pChEMBL 6)
Descriptors: MW 443.98, ALogP 3.22, HBA 7, HBD 0, PSA 55.65, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: VLINDMZWNXATQN-YRNVUSSQSA-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 484.9, ALogP 4.25, HBA 7, HBD 1, PSA 105.39, QED 0.25
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)(F)F)n3)n2c1
InChIKey: YGDAYHUWESEYBV-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 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 397.35, ALogP 3.9, HBA 5, HBD 2, PSA 54.25, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NCCOCCOCCOCCOCCNC(=O)c2ccc(O[C@H]3CC[C@H](NC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2)cc1N1CCC(=O)NC1=O
InChIKey: FJRXWXOMIPYWKN-NZLVZKABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 886.92, ALogP 5.08, HBA 11, HBD 5, PSA 204.12, QED 0.08
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)Cc1cccc(F)c1
InChIKey: RUFCOMWSQCUPFP-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 440.64, ALogP 6.31, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(C(=O)N5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RZUZVFNLUZEABF-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1008.14
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCOCC3)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: LWMXWPYYEKZIPO-WMPKNSHKSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 759.98, ALogP 7.81, HBA 10, HBD 0, PSA 125.51, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OBJHPDSRCRXSHH-WMPKNSHKSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 746, ALogP 8.82, HBA 9, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
InChIKey: IPXVERBAEVXFEM-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 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 329.35, ALogP 3.11, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C(F)F
InChIKey: ADZIVKPBSXCYEV-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 535.56, ALogP 4.19, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): CN(C)CCSSCCC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ODOXOFKRBGHUGR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 436.57, ALogP 3.85, HBA 5, HBD 1, PSA 43.78, QED 0.5
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: JLXYKHLULQWMRY-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 = 25970 nM (pChEMBL 4.590000152587891)
Descriptors: MW 481.47, ALogP 7.43, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CN(C)C(=O)c1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1
InChIKey: XLSHOXUYOMCPCT-GXDHUFHOSA-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 438.49, ALogP 4.24, HBA 6, HBD 1, PSA 88.32, QED 0.36