lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: FSQBZPVQQBPKOW-FFNOWKGOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: BNRXKRYANROJON-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 21560 nM (pChEMBL 4.670000076293945)
Descriptors: MW 452.92, ALogP 4.58, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SNUOEWFQHOGTJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.52, ALogP 5.91, HBA 3, HBD 0, PSA 53.33, QED 0.54
Compound (SMILES): O=C(O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: OHFFHKHDVVZGRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.46, ALogP 2.29, HBA 9, HBD 1, PSA 109.5, QED 0.61
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1
InChIKey: XPLZTJWZDBFWDE-OYOVHJISSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human whole blood assessed as reduction in IL-12 induced STAT4 phosphorylation preincubated for 45 mins followed by IL-12 addition and measured measured after 15 mins by immunostaining based FACS assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): CN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: IBUUEIOFVTVLRF-PRFIPCBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from recombinant human MOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1127.4
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cccnc3c2)CC1
InChIKey: MWPICRJPHMSSBF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): CCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: IKZBDPYGNBUNLF-GEEYTBSJSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 229.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIKey: BVURCUFCTGOBSB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.63, ALogP 5.1, HBA 4, HBD 3, PSA 104.53, QED 0.27
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: GEUGRQYYFPZRCQ-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 3.89, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): Cc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OHRIKWUZKGNQKQ-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by C3a addition
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.48, ALogP 4.99, HBA 4, HBD 5, PSA 128.3, QED 0.14
Compound (SMILES): N#CCC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIKey: DFXLCUYIRRGLPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2630.4 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.21, ALogP 1.25, HBA 7, HBD 1, PSA 113.72, QED 0.86
Compound (SMILES): C=CCCn1cc(-c2cnc(C)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: KQBSVASSAQIRTH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 2.75, HBA 5, HBD 1, PSA 80.22, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccc(F)cc1
InChIKey: MAZVIKQKJJSOBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.19, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ZRKQGYISWWXARC-AJEDOMDQSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1931.34
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cc(Cl)ccc1Cl
InChIKey: HJHPMKAERBOCJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(F)c(F)c3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: MFJXVVUWMPMXER-CPANBIMZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 533.54, ALogP 2.79, HBA 9, HBD 4, PSA 125.55, QED 0.28
Compound (SMILES): O=C1CCc2ccccc2N1CCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: XBIRXZARTAHLFW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incubated for 120 mins by scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 390.53, ALogP 4.27, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIKey: AVCXUODHLRZJJP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.33, ALogP 4.46, HBA 5, HBD 1, PSA 89.36, QED 0.59
Compound (SMILES): COC(=O)CSCCCc1ccccc1OCC(O)CNC(C)C
InChIKey: UHPANSXIOGWEQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.5, ALogP 2.26, HBA 6, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): Cc1cccc(Nc2cc(Br)nc(SCC(=O)O)n2)c1C
InChIKey: OBSVFENGTCLUJY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.26, ALogP 3.78, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIKey: MNRWYZJQBAAMKH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Nav 1.7 In Vitro Patch Express (PX) Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to −10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition. Three to five cells were tested per concentration, and IC50 curves were fitted to percent inhibition as a function of concentration.
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.78, ALogP 5.2, HBA 6, HBD 1, PSA 94.59, QED 0.5
Compound (SMILES): Fc1ccccc1-c1cn(Cc2ccc(-c3cncnc3)cc2)nn1
InChIKey: MXEHLGSSZLWMBO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 331.35, ALogP 3.59, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: PIEYONFDGVLHEN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3CCNC[C@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-PKOBYXMFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cycE1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)on1
InChIKey: UICZHYAYPKFHQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.53, ALogP 4.54, HBA 7, HBD 2, PSA 113.1, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: YLXIKAKDQSWEGD-OTCGJLJRSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1915.27
Compound (SMILES): O=C(/C=C/c1ccc(CONC(=O)c2ccc3ccccc3n2)cc1)NO
InChIKey: SCYAVNQVZVEEPH-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubation for 90 mins measured after 15 mins by microplate reader based fluorescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 363.37, ALogP 2.62, HBA 5, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1
InChIKey: JEFRBITWIOXMNQ-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 350.39, ALogP 4.39, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)s1)C(=O)O
InChIKey: JEDLBUCBZDQLMZ-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.45, ALogP 4.68, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2ccccc21
InChIKey: YJCDTRDQJAMXPQ-GFMRDNFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.49, ALogP 3.08, HBA 5, HBD 3, PSA 133.96, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
InChIKey: UJGQDAMZVUNFBQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(C(=O)c4c(OC)cccc4N3C)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: SXHNCXWMXBVBRW-FPCMTBHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-IBNtxA from mouse mu opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.53, ALogP 2.89, HBA 7, HBD 0, PSA 68.31, QED 0.41
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: VJULUWPPORLTHQ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.45, ALogP 2.5, HBA 6, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(F)ccc(O)c1Cl
InChIKey: XSBGMNVHRLMVIZ-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 487.96, ALogP 5.95, HBA 5, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: AAWUJXDNCDOXTN-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 116.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 569.68, ALogP 3.06, HBA 9, HBD 3, PSA 123.16, QED 0.42
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](CC(C)C)NC(=O)[C@H](CO)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: AOTZFTGAQIRWOB-FYNQYJCTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1665.93
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2ccsc2)n1
InChIKey: XFWQPNLVTATUFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.38, ALogP 2.12, HBA 7, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: KWWVEGSNWIJWMP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET L1195V mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 536.66, ALogP 5.15, HBA 9, HBD 2, PSA 100.34, QED 0.27
Compound (SMILES): O=C1COc2ccc(C(=O)N3c4ccc(F)cc4OC[C@@H]3CCO)cc2N1
InChIKey: CXMYQNASVPFTNM-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor LBD by fluormone PL red-fluorescence polarization assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.35, ALogP 1.95, HBA 5, HBD 2, PSA 88.1, QED 0.86
Compound (SMILES): COc1ncc(C(=O)NC2CC2)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
InChIKey: GFWAXJPIGBKXCZ-SAHAZLINSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 145 mins by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.51, ALogP 2.93, HBA 6, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: IWUUBOKMPIMVGE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 659.61, ALogP 7.95, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: LGWUFYZACXZEFK-OGLKEZPNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 518.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 628.22, ALogP 6.23, HBA 8, HBD 2, PSA 95.39, QED 0.25
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CNCC(C4)O5)cc3F)sc2n1
InChIKey: ATERIWMKTHLLIK-LMWSTFAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.56, ALogP 2.57, HBA 8, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)cc1)=N/O
InChIKey: AWQMLLYUTDWXPW-GXDHUFHOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.32, ALogP -0.83, HBA 6, HBD 4, PSA 142.08, QED 0.31
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccnc(NCC5(F)CCNCC5)c4c3)nnc21
InChIKey: FDOTVWCTNRPFBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.51, ALogP 2.67, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): COc1cccc2c1CN(CC[C@H]1CC[C@H](NC(=O)N(C)C)CC1)CC2
InChIKey: IRDMBFZIMHZPDM-SAABIXHNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 359.51, ALogP 3.27, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: GFSUVQOECDPIQJ-UHFFFAOYSA-N
Target: SCN5A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.5 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -60 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.58, ALogP 4.96, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1
InChIKey: WSFBXXSBCRXLBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): O=C(Nc1cc2[nH]c(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: ITGGDAFWYPNQHZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.54, ALogP 1.9, HBA 9, HBD 3, PSA 123.91, QED 0.4
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(Cl)c[nH]c3=O)nc21
InChIKey: RGNIUSWPXKKEQI-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.79, ALogP 2.35, HBA 7, HBD 3, PSA 121.35, QED 0.48
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCCCC4)[C@H](C)C3)cnc12
InChIKey: QGPYSGLHDWXZSI-BOCKYXSRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis in presence of 100% human serum pre-incubated for 30 mins followed by CCL22 addition and measured after 60 mins by chemoTX probe based CellTiter-Glo assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 501.51, ALogP 6.14, HBA 6, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): O=Cc1ccccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: GWUGLVXCZLBLLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2cccc(CO)c2)n1
InChIKey: RVKAHYFWSKSSQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: UCDXCLCDXXWPPZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 493.46, ALogP 3.12, HBA 5, HBD 4, PSA 124.6, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIKey: UOKUFCYHTGHLQT-BOYGMGBESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: Kd = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1837.36
Compound (SMILES): COc1ccccc1CCN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1
InChIKey: GGGDVUYICNEVIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 369.43, ALogP 0.5, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1c[nH]c2ccccc12
InChIKey: AIUFAPZTSZKIAK-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 292.29, ALogP 2.96, HBA 4, HBD 1, PSA 68, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GCPUPVIKXPSCLD-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.605 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3647.15
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: OCEXCRHJHSRHEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cnc2[nH]ccc2c1
InChIKey: ZHODCCQNWOBJHY-ATVHPVEESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.5, ALogP 6.53, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: DYNWEDRLLZIBOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinB1 (unknown origin) using histone H1 (GGGPATPKKAKKL) as substrate incubated for 80 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 255.32, ALogP 3.11, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Cc1cccc2c1B(O)OC(c1ccc(C(=N)N)c(OCc3cccnc3)c1)C2.Cl
InChIKey: LQXAUZRGEUWLRB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.25
Compound (SMILES): CC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PFYPVZCYAJWGGR-QRQSEGCHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.64, ALogP 1.71, HBA 10, HBD 5, PSA 163.68, QED 0.29
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1OC
InChIKey: RNFXHTFBTWGHHQ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 367.38, ALogP 3.47, HBA 6, HBD 3, PSA 88.17, QED 0.62
Compound (SMILES): Cc1cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc(C)c1O
InChIKey: WSHRCZWQFFUBMC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 347.38, ALogP 2.45, HBA 7, HBD 2, PSA 98.44, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: YKADJJCDDOYNKA-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 521.77, ALogP 4.86, HBA 5, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): Cl.Cl.Cl.O=C(NC1CCc2cccnc21)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: QKJLQSGUDDROTD-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.53, ALogP 3.16, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)[C@H](C)/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: AKHUMVIUALSLOB-MUKVDSILSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 739.03, ALogP 8.92, HBA 9, HBD 3, PSA 127.21, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: YVXIHFMTTRAGON-CONSDPRKSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 2961 nM (pChEMBL 5.53000020980835)
Descriptors: MW 676.8, ALogP 5.08, HBA 8, HBD 6, PSA 179.52, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CC[S+]([O-])CC1
InChIKey: PJRDATNRTJXMNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 516.63, ALogP 4.08, HBA 8, HBD 2, PSA 107.37, QED 0.28
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(=O)N(C)C
InChIKey: ATQBMRLOIDKFJJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.55, ALogP 3.84, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(N2CCOCC2)n1
InChIKey: MQHXGJFBGIRZNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.44, ALogP 2.41, HBA 7, HBD 1, PSA 85.39, QED 0.74
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@H]2C[C@H]21
InChIKey: GPAXGFDBMSTBMT-RHXQLXPWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human C-terminal His6-tagged BACE1 expressed in mammalian expression system using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 408.86, ALogP 3.93, HBA 5, HBD 2, PSA 80.37, QED 0.81
Compound (SMILES): N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1
InChIKey: PBDWUQOMAXUFTJ-KGGMANCPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 629.5, ALogP 5.28, HBA 6, HBD 3, PSA 157.75, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cc1
InChIKey: VUHNJTZMUNWJKN-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.44, ALogP 3.41, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC(=O)NCCCCCCCCCCCCCC)cc2)NC1=O
InChIKey: BJBYVUWZCJEAHU-LEKFDESKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human V1B receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1485.03
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: CNESNQPFWCQFHS-CBUCOWSNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta5 chymotrypsin-like activity using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 668.86, ALogP 3.53, HBA 8, HBD 4, PSA 162.13, QED 0.21
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
InChIKey: HNKBEWDWWSYVSP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2C expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.34, ALogP 2.69, HBA 4, HBD 2, PSA 79.78, QED 0.73
Compound (SMILES): CCNc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: FXSAUUNZLUWLRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.51, ALogP 5.12, HBA 8, HBD 1, PSA 68, QED 0.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3nnnc3-c3ccc(B(O)O)c(Cl)c3)c(C3CC3)cc12
InChIKey: QDESALDWVFNBLH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 531.74
Compound (SMILES): CC(C)S(=O)(=O)c1cc(C(C)(C)C)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: CPPRLQCSUVFPST-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 415.6, ALogP 3.52, HBA 6, HBD 1, PSA 94.3, QED 0.81
Compound (SMILES): Cc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cc4F)nc32)n[nH]1
InChIKey: UGWBYFCYZUIYGV-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.47, ALogP 3.91, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(-c3cc(C)n(C)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: HQUSOQAEDDQGLX-GXTWGEPZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.47, ALogP 1.55, HBA 10, HBD 3, PSA 123.17, QED 0.41
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC3CCCCC3)c(O)cc2Br)C1=O
InChIKey: IUQCJQMLFZELBR-PXNMLYILSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.33, ALogP 4.78, HBA 5, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(-c4ccc(C(=O)NCC(F)(F)F)cc4)c(F)cc3s2)o1
InChIKey: UBNQUXARYFJNPF-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using D31-POPC-HDL as substrate incubated for 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.5, ALogP 2.3, HBA 9, HBD 3, PSA 170.17, QED 0.22
Compound (SMILES): CCc1sc2ncnc(NC(C(=O)O)c3ccccc3)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: UGCSGSCETNYDFA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 499.57, ALogP 7.09, HBA 6, HBD 2, PSA 84.34, QED 0.24
Compound (SMILES): COc1ccc(N/N=C(\Cl)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MTFFDEQFKGDXLJ-ZHZULCJRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6415.6 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.83, ALogP 1.95, HBA 6, HBD 3, PSA 122.88, QED 0.52
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)Cc2nnn[nH]2)c1
InChIKey: HNHKFDUWJZKHPK-NUNAXRQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.63, ALogP 2.66, HBA 6, HBD 2, PSA 121.1, QED 0.57