lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccsc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: ZOVIESDUURQDQB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 525.05, ALogP 6.28, HBA 8, HBD 0, PSA 78.26, QED 0.29
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: ZEGMEJVULDALSH-LLVKDONJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.78, ALogP 2.12, HBA 8, HBD 2, PSA 129.04, QED 0.63
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2ccccc2s1
InChIKey: QVJHCVJHGYQBSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.43, ALogP 3.81, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC1(C(=O)NO)CCC1
InChIKey: VTVPGSQVYKHGKZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 3.52, HBA 7, HBD 2, PSA 96.81, QED 0.48
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccnc1
InChIKey: NWQPMNJZFWSQBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 23670 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.43, ALogP 4.28, HBA 3, HBD 3, PSA 69.81, QED 0.48
Compound (SMILES): CNC(=O)c1cccc2c1CCN2c1cncc(Cc2cccc(C(F)(F)F)c2)c1
InChIKey: VRQLPVXXSARBTO-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 411.43, ALogP 4.75, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: WSQNJLCJGCKOFD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.68, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Br)c1ccncc12.[Na+]
InChIKey: UCLQQAYCYFRURM-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 302.13, ALogP 3.85, HBA 2, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): Cn1ccc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIKey: XSNUKOJSTFODBN-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 278.31, ALogP 3.34, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: PEUCCWFXKBITBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.5, ALogP 3.56, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): Cc1cccc2c(-c3ccc4cccc(Br)c4n3)c[nH]c12
InChIKey: ZKCAIYVGVBPPKK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.22, ALogP 5.45, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): C=CC(=O)N1CC[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CC[C@H](C)C(NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: VMZLVFQTRRZQRG-GDGJMCIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 2005.61
Compound (SMILES): COc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: YCBHXXJWADXIHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 92810 nM (pChEMBL 4.03000020980835)
Descriptors: MW 321.42, ALogP 4.82, HBA 3, HBD 0, PSA 25.61, QED 0.69
Compound (SMILES): CN(C)c1ccc2c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: QLMTVDQQHJBWAE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.47, ALogP 5.08, HBA 5, HBD 3, PSA 82.18, QED 0.44
Compound (SMILES): O=C(c1ccc(Sc2ccc(C(F)(F)F)cc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: WKRHTIMLHZZYIJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 485.53, ALogP 6.3, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4n4cnnc34)cc2)c1
InChIKey: ABBJYLAXCLSIBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 468.54, ALogP 4.57, HBA 7, HBD 2, PSA 101.28, QED 0.35
Compound (SMILES): COc1ccccc1C1CC1CNC/C=C/COc1ccc2ccc(=O)[nH]c2c1
InChIKey: JPWJEOXRYREVNQ-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.48, ALogP 3.87, HBA 4, HBD 2, PSA 63.35, QED 0.43
Compound (SMILES): CC(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: CJNBIZCLHOSLTO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 4.09, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: VGSXNNXBBFFFPV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.28, ALogP 5.08, HBA 3, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(SSc3nnc(-c4ccc(C)cc4)[nH]3)[nH]2)cc1
InChIKey: WSMJJTHARJZYBU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 294.19 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.5, ALogP 4.67, HBA 6, HBD 2, PSA 83.14, QED 0.49
Compound (SMILES): Cc1cc([C@H](C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)n(C)n1
InChIKey: MENGKLXMZRODAK-NDEPHWFRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.65, ALogP 4.58, HBA 9, HBD 1, PSA 95.81, QED 0.37
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccc(OC)c1
InChIKey: QSICBLOAPHBRKO-VNTMZGSJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 408.45, ALogP 1.95, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@@H]6CCC[C@@H](NC(=O)OC)C(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: UNBVOQXPDWSDET-ICMYOBTQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 736.87, ALogP 6.12, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COc1ccccc1C1CC1CNCCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GHYIIELOMOENPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 217.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.53, ALogP 4.48, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LKSQYDJAPDOHRU-WCTYMAGYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CCCCC(=O)NO
InChIKey: MKBMAPVXDDOMBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.41, ALogP 2.3, HBA 8, HBD 3, PSA 131.84, QED 0.27
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3cn[nH]c3)cc2[nH]1
InChIKey: ZWEVMCSWYABGOO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 2.29, HBA 3, HBD 4, PSA 85.6, QED 0.59
Compound (SMILES): O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: MYBLUKZXBUDTAV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 485.53, ALogP 6.3, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: GYDOICOTTKBGPW-NRNVTRHOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 904.01, ALogP 7.87, HBA 12, HBD 3, PSA 178.21, QED 0.08
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccc(Cl)cc1
InChIKey: GASJSONKGOIOOV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccccc2)cc2nnn(C)c12
InChIKey: ZGEXWIXKBVKDNF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 311.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: BJQIRHYYUPTLHG-GFCCVEGCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.45, ALogP 3.85, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): C#CCN(Cc1ccccc1)Cc1ccccc1
InChIKey: WMJCLHWQJNADLX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 3.32, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN(C(=O)c1cc(C(C)C)c(O)cc1O)c1cccnc1
InChIKey: CFNZXIBOGQPSNR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.36, ALogP 3.28, HBA 4, HBD 2, PSA 73.66, QED 0.91
Compound (SMILES): CCCOc1cc2c(cc1OCC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: VPNXZHPFHYJMFF-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 12.51 nM (pChEMBL 7.900000095367432)
Descriptors: MW 361.53, ALogP 4.2, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2
InChIKey: WCWYDEZAQBAYBF-MUUNZHRXSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 512.62, ALogP 2.81, HBA 10, HBD 2, PSA 104.34, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3nc(C)n[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: SIPHUFIKPCNFER-MDZDMXLPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 888.01, ALogP 3.34, HBA 15, HBD 4, PSA 251.53, QED 0.08
Compound (SMILES): COc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: NMYJDIHSRSZBDZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.49, ALogP 3.71, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: VUINXRRHCQFOLO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.45, ALogP 6.06, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): C[C@](O)(CCc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JCTPUKOIDARXSK-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.36, ALogP 3.77, HBA 4, HBD 2, PSA 96.91, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccccc4)nc23)c1
InChIKey: GICPBWMPLQNXPM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.5, ALogP 4.47, HBA 6, HBD 2, PSA 83.98, QED 0.52
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNC(=O)c2cc3ccccc3[nH]2)c1O
InChIKey: SMQKBIDCSTXPMN-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 527.07, ALogP 4.5, HBA 5, HBD 4, PSA 106.69, QED 0.28
Compound (SMILES): COc1ccc(C2CC2)c2c1CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: WALYAOCKGZRAFJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.46, ALogP 3.29, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCc1cn(CC(=O)NCCc3c[nH]c4ccccc34)nn1)C2
InChIKey: GLSRNLVTJIASQO-MQHRBSSMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 596.73, ALogP 3.68, HBA 8, HBD 3, PSA 117.53, QED 0.18
Compound (SMILES): CC(C)Nc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: RFGGWHCDBKGDGX-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.33, ALogP 3.91, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)cc(OC)c1OC
InChIKey: LOMMOGCVSFLSJR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 510.66, ALogP 4.52, HBA 8, HBD 0, PSA 67.37, QED 0.48
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)CCS(=O)(=O)O
InChIKey: HUSGMHUNKWJEEW-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YOWFIQDENDEMRP-DXXFDKLUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1721.01
Compound (SMILES): O=C(c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1)N1CCOC1
InChIKey: ZOUCXYKRAXTQGP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.77, ALogP 4.37, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-n2cccn2)cc1
InChIKey: MMBCQDARKFELRJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 364.45, ALogP 2.17, HBA 7, HBD 2, PSA 90.88, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc(Cl)c3Cl)cc2N1
InChIKey: QFYZGXPIOVYJOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 244.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.38, ALogP 5.43, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CC(C)C(C(N)=O)c1ccc(-c2ccc3ccccc3c2)[nH]c1=O
InChIKey: ZTKJFFAIVHAPKX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.39, ALogP 3.42, HBA 2, HBD 2, PSA 75.95, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4cnc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JDQJRYKTFFQLMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 560.04, ALogP 4.44, HBA 9, HBD 1, PSA 123.09, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(C(F)(F)F)c3)CC1)C2
InChIKey: HWXNJEQKOBFUDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.49, ALogP 5.47, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: DREFJQDUVPJVKI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.44, ALogP 4.89, HBA 5, HBD 1, PSA 76.47, QED 0.65
Compound (SMILES): CC1(C)CCc2cc(Cl)ccc2N1Cc1ccc(C(=O)NO)cc1
InChIKey: QXPUBTPSDQKZSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.84, ALogP 4.19, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: ZEDZOJZPJMLGQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1469.8 nM (pChEMBL 5.829999923706055)
Descriptors: MW 339.41, ALogP 2.79, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cn1ncc(N[C@H]2CCNC2)c(Cl)c1=O
InChIKey: VEVITSUXBQZDFS-LURJTMIESA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 228.68, ALogP 0.21, HBA 5, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(C(F)(F)F)cc3)ncnc12
InChIKey: AOMMHIPSMLPJKQ-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.42, ALogP 3.61, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2F)cc1
InChIKey: QYBLDHVIBSKNPZ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.55, ALogP 5.08, HBA 6, HBD 3, PSA 89, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)cc1
InChIKey: JYNLTOGNOIAQQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.72, ALogP 5.6, HBA 4, HBD 1, PSA 66.48, QED 0.38
Compound (SMILES): CNCCNc1cc(Nc2ncc(C(F)(F)F)c(NC)n2)cnc1C#N
InChIKey: XMYYACGCKFQCFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 366.35, ALogP 2.18, HBA 8, HBD 4, PSA 110.58, QED 0.55
Compound (SMILES): CC1(CCCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
InChIKey: RRLSYCFYLABDNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 397.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: PRQWVSHPMGOTLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.48, ALogP 3.86, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): COCc1nc2cc(C)cc(-c3nc4c(Cl)cc(OC)cc4s3)c2[nH]1
InChIKey: QUXDQASHZCIHAL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 373.87, ALogP 4.96, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: YILKZADAWNUTTB-QLWRWLBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.46, ALogP 2.02, HBA 6, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): Cc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: QYAFLLYBEKVBOD-VQFNDLOPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.29, QED 0.89
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc(N2CCCc3cc(C(=O)NCc4ccccc4C(F)(F)F)ccc32)n1
InChIKey: HAWVDSNYXBDANP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.59, ALogP 3.7, HBA 8, HBD 2, PSA 89.52, QED 0.49
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(Cl)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: QRSXFQCRWQVNIH-AOJNWGRGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.96, ALogP 9.11, HBA 4, HBD 0, PSA 51.66, QED 0.21
Compound (SMILES): COC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: QSPQOVHDYMGIMI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.72, ALogP 4.72, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(C(F)(F)F)c(Cl)c4)C3)C[C@H]2N1
InChIKey: LLWACRBWUBFSSF-CVEARBPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.84, ALogP 2.27, HBA 4, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3ccccc3)s1)CC2
InChIKey: TYGRNYUURMQGDD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.97, ALogP 5.24, HBA 4, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(=O)C2Cc2ccccc2)cc1
InChIKey: QNWMBDCIXGOGLR-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.43, ALogP 4.6, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): COc1ccc(N)c(C(=O)CCNC(C)=N)c1
InChIKey: VNBGYKKQRNIJJP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal His-tagged human recombinant iNOS expressed in Escherichia coli assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 30 min by ELISA
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 235.29, ALogP 1.44, HBA 4, HBD 3, PSA 88.2, QED 0.31
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C3CCOCC3)c12
InChIKey: PQAUJRDEKLLVHH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.43, ALogP 3.51, HBA 7, HBD 1, PSA 95.17, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2cnc3ccc(-c4cnn(C)c4)cn23)cc1
InChIKey: DECLBAUJKFEKOF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.38, ALogP 3, HBA 6, HBD 1, PSA 73.45, QED 0.62
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1Cl
InChIKey: MJZJBHLVIVZZLF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.58, ALogP 4.92, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: FVUGQMFXMHBGDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.35, ALogP 1.73, HBA 5, HBD 1, PSA 81.86, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(CCc3ccccc3)C2=O)cc1
InChIKey: VLPYDRSDWRMEEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.5, ALogP 3.42, HBA 4, HBD 2, PSA 89.95, QED 0.32
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4ccccn4)c(=O)oc3c2)CCCCC1
InChIKey: HLHBABUSHMMJMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 6.18, HBA 4, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WZXVVDKODWTTKZ-ZBRBXNJLSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 525.32, ALogP -0.7, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FXDQPEHZKGVGAY-RNGXFJMISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 715.88, ALogP -0.97, HBA 10, HBD 7, PSA 256.93, QED 0.17
Compound (SMILES): O=C(NCC1(CO)COC1)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SPDPYMCLKPMQAW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 501.48, ALogP 3.66, HBA 5, HBD 2, PSA 74.69, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: SJECXSZJQAMEEH-KRWDZBQOSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.83, ALogP 4.09, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc2ccccc2oc1=O
InChIKey: RBKXGVALYOHUQF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.45, ALogP 3.85, HBA 5, HBD 2, PSA 105.48, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1N
InChIKey: AZGIFNNBVWRHBD-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.6, ALogP 3.67, HBA 5, HBD 3, PSA 117.42, QED 0.47
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(I)c3c2c2c1CCCC2
InChIKey: ZKMCBDJTPIOLBR-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.24, ALogP 5, HBA 3, HBD 2, PSA 70.25, QED 0.37
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(NC(=O)CCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: WLSVOCQBROCUNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.64, ALogP 5.31, HBA 4, HBD 4, PSA 90.46, QED 0.21
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC(C(Oc3ccc(F)cc3Cl)C(F)(F)F)CC1)C2
InChIKey: DAFZFDBPVRTNTL-LWZYLAOWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 464.84, ALogP 3.92, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(C)cc3)nc3cccc(F)c23)n[nH]1
InChIKey: VBNHXUAHZPDQJV-AWEZNQCLSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.47, ALogP 5.28, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): Cc1cccc(CC2C(=O)N(c3ccccc3)N=C2c2ccccc2)c1
InChIKey: PSRBJXAQZCBEDX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.43, ALogP 4.6, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): Cc1ccc2[nH]cc(C3OB(O)c4ccccc43)c2c1
InChIKey: KPKRBOGNZCYRJN-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.11
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n(C)c23)CC1
InChIKey: GSTBVBAJDKWOKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 469.55, ALogP 4.12, HBA 6, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c(C(N)=O)n1N
InChIKey: BGFLBCYZQSNURF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 459.51, ALogP 2.25, HBA 7, HBD 3, PSA 149.23, QED 0.38