lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: LCDCVRYMEWMBEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 518.62, ALogP 4.73, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(C[C@H](O)c3ccc(-n4cccn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: TZPKWRMAZWAGJN-NRFANRHFSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B70 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.42, ALogP 3.46, HBA 7, HBD 1, PSA 99.01, QED 0.4
Compound (SMILES): Cc1cc(C)c(OCCOCCN2CCN(Cc3ccccc3)CC2)c(C)c1.Cl.Cl
InChIKey: GQFFAVNHUOUUQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.55, ALogP 3.83, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-PGLBAVTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in urotensin-2-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 x 10'-7M uM pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.59 +/- 0.12 No_unit)
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1093.34
Compound (SMILES): NCCCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: PHQLAARCRMCRBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 492.67, ALogP 4.45, HBA 9, HBD 3, PSA 106.15, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)nc2)CC1
InChIKey: WJENEGQQOQWXTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 300.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.63, ALogP 5.4, HBA 7, HBD 1, PSA 62.11, QED 0.38
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)NCCO
InChIKey: DYIIIMYTCWNUID-PGLRJTKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 449.85, ALogP 3.46, HBA 6, HBD 3, PSA 103.37, QED 0.5
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccc3OC)c12
InChIKey: XSQJOMQUAYIBSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 4.01, HBA 6, HBD 2, PSA 82.29, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: MVNGOUPOTIVRRK-FCSMXUNPSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 578.69, ALogP 0.74, HBA 9, HBD 5, PSA 200.67, QED 0.23
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: HIPFDFQYWKJHND-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.55, ALogP 4.1, HBA 6, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1
InChIKey: XZQNOBUSPQZRBM-DOTOQJQBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.53, ALogP 2.42, HBA 7, HBD 1, PSA 84.4, QED 0.61
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2ncccc12
InChIKey: HXMKWPMFPPPUON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate measured for 10 mins
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 242.21, ALogP 2.39, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIKey: APYDYTKMUNMEOK-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.48, ALogP 5.99, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KWCSIVPBRNLEDE-FHCOTSQVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1629.96
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccccc1
InChIKey: OTIFHPVRAWSQPU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0.01% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 265.28, ALogP 1.61, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIKey: QBQBMUDNSMUHRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Agonist activity at recombinant mouse GPR120 expressed in HEK293 cells
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.8, ALogP 6.02, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): C[C@H](Nc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: QUSYLBPSSGPXBL-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WKI7
Assay: Inhibition of Mycobacterium tuberculosis IMPDH2 Y487C mutant using IMP as substrate by spectrophotometric method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.4, ALogP 5.08, HBA 5, HBD 2, PSA 90.95, QED 0.47
Compound (SMILES): CCn1cc(-c2cc(C(=O)OC)[nH]n2)c2ccccc21
InChIKey: INKHICBXNDRPAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 269.3, ALogP 2.84, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ncccc1N1CC[C@H](F)C1)CCC(C)(C)C2
InChIKey: HOOUZQRGVVLXOC-AWEZNQCLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.94, ALogP 4.07, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(F)ccc31)C2
InChIKey: SUHPRCQYTXOSRF-ODAJSGAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 491.55, ALogP 4.88, HBA 7, HBD 1, PSA 93.26, QED 0.4
Compound (SMILES): O=C(CCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: GQOYLESXUHXUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 284.36, ALogP 2.58, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
InChIKey: UBYXZTIDJPASEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 504.59, ALogP 4.38, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(=O)C2c2ccccc2)cc1
InChIKey: MOPJXEDQQIUQNN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 62.87 nM (pChEMBL 7.199999809265137)
Descriptors: MW 574.68, ALogP 4.53, HBA 6, HBD 0, PSA 108.9, QED 0.33
Compound (SMILES): C[C@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: QVXAHGDCGJXOPS-KUHUBIRLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 333.46, ALogP 4.57, HBA 3, HBD 1, PSA 41.04, QED 0.76
Compound (SMILES): C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCC1
InChIKey: QLFMORYXGWIMQM-DRLTZOBCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.63, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DBBKLJOYGVTYCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.92, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1-n1cccn1)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: PYIIKMACNHNPIO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 498.38, ALogP 5.42, HBA 5, HBD 1, PSA 64.74, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: XWYLEVNGSMGPPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 360.46, ALogP 4.21, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c12
InChIKey: BFPGYGQGGBHUJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 423.48, ALogP 5.85, HBA 5, HBD 2, PSA 92.62, QED 0.37
Compound (SMILES): Cc1cccc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)c1
InChIKey: YWJQPKAOORFIOH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 348.45, ALogP 3.49, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: IMQFUBXBYVBNLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 327.79, ALogP 1.63, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cn1nccc1C1NCCOC1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: GMXOBFHPACKZIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.47, ALogP 1.42, HBA 10, HBD 2, PSA 120.26, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: JOBRATSASDSLNY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 553.6, ALogP 0.92, HBA 11, HBD 0, PSA 122.05, QED 0.42
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1
InChIKey: MGFKXUGZODTPSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.65, ALogP 1.33, HBA 14, HBD 1, PSA 133.86, QED 0.27
Compound (SMILES): Cc1cc(C)c(C)c(OCCOCCN2CCN(CCO)CC2)c1.Cl.Cl
InChIKey: REUGVMGBYVSAJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.48, ALogP 1.62, HBA 5, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: JXEMZKZYSVZRID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 2.62, HBA 6, HBD 3, PSA 121.87, QED 0.31
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)C1CCCCC1
InChIKey: ZGCKDVLTMBIQTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.33, ALogP 5.34, HBA 4, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): Fc1cccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)c1
InChIKey: LXJQUSCIXJJMCJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.38, ALogP 2.54, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: BNMORDXQPYWZBW-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in CHOK1 cells assessed as inhibition of PGD2-induced beta-arrestin recruitment incubated for 30 mins followed by PGD2 stimulation measured after 60 mins by PathHunter based chemiluminescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 534.51, ALogP 5.45, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(Oc3ccc(Cl)cc3)CC1)C2
InChIKey: YRWDPUXXVQWYCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.96, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): Cc1ccc2[se]c(=O)ccc2c1
InChIKey: VFUFROVJDAIBQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 223.13
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nn12
InChIKey: GTHGSJGOJCVXEE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.52, ALogP 2.82, HBA 7, HBD 3, PSA 121.61, QED 0.37
Compound (SMILES): CC(C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ZALRHFHOXJTXDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 354.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.51, ALogP 3.44, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: JINXSJRUNKRAKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1
InChIKey: PFBAATFKRNWAOG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Antagonist activity at prolink-tagged TrkC in human U2OS cells assessed as inhibition of NT3-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NT3 stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.48, ALogP 3.09, HBA 7, HBD 1, PSA 112.57, QED 0.53
Compound (SMILES): O=c1cc(N2CCNCC2)n(Cc2ccccc2)c2ccnn12
InChIKey: SMYRKXCXMSANLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.37, ALogP 0.95, HBA 6, HBD 1, PSA 54.57, QED 0.78
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)c(Br)c1Br
InChIKey: XRTRMGKJUIMSKZ-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 403.08, ALogP 2.6, HBA 3, HBD 4, PSA 99.59, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: LZUHYMGQNXWOHQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.64, ALogP 2.88, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): CC1=C[C@@](CF)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1
InChIKey: DBVVGCITZAIBBQ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.36, ALogP 2.76, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: ONHROWJTVBTUOG-OLDVANGTSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 905.15, ALogP 2.03, HBA 9, HBD 6, PSA 226.66, QED 0.11
Compound (SMILES): O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: PAEBEJVPSADOMC-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 by electrophysiology assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.01, ALogP 5.27, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ncccc34)c12
InChIKey: KJOTTZZPJSROER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CC1=C(CC(=O)NCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: ZJFXKNSRBFMHAO-WGOQTCKBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 568.69, ALogP 4.51, HBA 5, HBD 2, PSA 121.55, QED 0.28
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
InChIKey: WRQXJHSPVKHRCR-KQTWMWABSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.325 nM (pChEMBL 9.489999771118164)
Descriptors: MW 991.25, ALogP 9.99, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(/C=C/c4cc(O)cc(O)c4)cc2)=C3c2ccc(O)cc2)c1
InChIKey: DLFNBUWJLCDOOZ-AATRIKPKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.65, ALogP 5.84, HBA 8, HBD 3, PSA 122.52, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(=O)N(S(=O)(=O)c3ccc(OC)cc3)CC2=O)cc1
InChIKey: LMKHBMPBGCHZPI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 75.25 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.48, ALogP 0.45, HBA 8, HBD 0, PSA 127.36, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: SBAITEDLNTYIOE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 341.78, ALogP 1.64, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): O=C(Cc1ccc(C2(F)COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: MXPHMHSONUTZJB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 401.39, ALogP 3.59, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: PDGRTYPSRMWVBI-MVYUADCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(NC=O)cc31)C2C
InChIKey: OIISUVOSYUTARN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from KOR in guinea pig brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 326.44, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): c1ccc2c(NCCCCCSSCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: CSHQXRFENGZQAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 598.93, ALogP 9.79, HBA 6, HBD 2, PSA 49.84, QED 0.1
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: OUTWZGVRBJVENE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 29270 nM (pChEMBL 4.53000020980835)
Descriptors: MW 554.51, ALogP 5.37, HBA 10, HBD 5, PSA 166.89, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIKey: DPAAYBADQOGZSY-BJKOFHAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: AlphaLISA hTNFa kit: TNFα protein levels were determined using an AlphaLISA hTNFa kit (Perkin Elmer) according to the manufacturer's instructions. Briefly, the samples were allowed to return to room temperature and centrifuged at 1500×g for 5 min. Samples were diluted 1/5 (5 μL sample in 20 μL AlphaLISA buffer). At the same time, a standard curve of TNFα was prepared by serial 1/3 dilutions from a stock solution (5000-2 pg/mL). 5 μL sample/standard curve were transferred to a 384-well Optiplate¿, and to this was added 20 μL anti-humanTNFa acceptor beads/biotinylated antibody mix. The plate was incubated at room temperature for 60 min. After this incubation, 25 μL streptavidin donor beads were added, and the plate was incubated for a further 60 min in the dark at room temperature. The samples were read at 615 nm with excitation at 680 nm using an Envision plate reader. TNFα in the samples was determined by extrapolation from the standard curve and expressed as pg/mL.The % inhibition of TNFα was determined by the equation: % inhibition=(1−(A−B)/(C−B))×100 Here, A=TNFα in LPS stimulated samples containing compound, B=TNFα in unstimulated samples. and C=TNFα in LPS stimulated samples without compound. Percent inhibition was plotted against concentration, and a curve graphed using a 4-parameter curve fit (Xlfit 4.1) to determine the pIC50.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.95, ALogP 5.2, HBA 6, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: TZWKNAVYTUOLLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 179.3 nM (pChEMBL 6.75)
Descriptors: MW 450.35, ALogP 4.57, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: VRBIGEFOPTXOQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 672.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.43, ALogP 4.51, HBA 5, HBD 3, PSA 110.52, QED 0.35
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC(C)C2
InChIKey: XWLIHYAUFDQCQF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 409.49, ALogP 4.59, HBA 5, HBD 2, PSA 67.24, QED 0.46
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: RBJJYZNTQRAUAB-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.63, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCO)n1
InChIKey: KIWWMQZDDHWGPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 513, ALogP 3.75, HBA 9, HBD 3, PSA 112.08, QED 0.39
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: ARHAVVDXPGTLBI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 245.25, ALogP 2.5, HBA 2, HBD 1, PSA 52.32, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccn1
InChIKey: WJTVOECAMUQNOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 2.94, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): S=C(Nc1ccc(Br)cc1)Nc1ccc2[nH]ccc2c1
InChIKey: ZHDOPXRESNLNMS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human membrane bound MAO-B expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 346.25, ALogP 4.74, HBA 1, HBD 3, PSA 39.85, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(O)cc1
InChIKey: RNZIMBFHRXYRLL-XDHOZWIPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at full length ERR-gamma (unknown origin)
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 290.32, ALogP 3.31, HBA 3, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): Cl.FCCOc1ccccc1CCC1CCN(CCc2ccccc2)CC1
InChIKey: LNYIZUKIJVITIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(S(C)(=O)=O)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PVFOFJYHUDKJAA-FLABFKKQSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 646.79, ALogP 0.38, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1c2ccc(OCc2c(Cl)cccc2Cl)c1F
InChIKey: UGFXLTABIXNHRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 454.33, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1
InChIKey: TVBANCDFRJJEKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 408.47, ALogP 2.98, HBA 6, HBD 1, PSA 86.32, QED 0.56
Compound (SMILES): COc1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)ccc1O
InChIKey: KMDMVAOTISXADM-LCYFTJDESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s immunoproteasome beta5 chymotrypsin-like activity in human spleen using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 326.38, ALogP 2.66, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: SMJPJSDEOFDSNC-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.4, QED 0.54
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccc(-c2ccccc2)cc1)NO
InChIKey: OXWJYPZJWHSXBJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 372.47, ALogP 4.2, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3C(F)(F)F)ccc12
InChIKey: UAPXUHOOTIJCEZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.89, ALogP 5.14, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H](NC(=O)C(C)(F)F)C(C)C)cn1
InChIKey: GDLMXSZEDBKHNY-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.53, ALogP 5.48, HBA 6, HBD 1, PSA 78.27, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Cl)c1cnc(C2CC2)nc1
InChIKey: VJZCEJWGTIWTDB-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 420.85, ALogP 4.16, HBA 5, HBD 1, PSA 87.9, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: YBGYJINSIKVFSV-GPZOHOMCSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using GPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: SSRPOOGNOBDKBD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.37, ALogP 3.62, HBA 3, HBD 2, PSA 62.71, QED 0.57
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: YANMAYXRYFBUGD-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.63, ALogP 2.78, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): COc1cc2c(NC3CCC34CCN(C)CC4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FWEMDGGXZBEQDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Tracer Red binding to human ERG in membranes after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.7, ALogP 5.96, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): CSc1ccc(Cl)cc1Cn1cc(Cl)cc(C(N)=O)c1=N.Cl
InChIKey: SQJOZOAZZKYZCR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 342.25, ALogP 3.14, HBA 4, HBD 2, PSA 71.87, QED 0.84
Compound (SMILES): CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1
InChIKey: MUJXZEDIWKGKQD-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human partial length ATAD2A (Q981 to R1108 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 510.6, ALogP 3.78, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIKey: CPHKKAZXAJOGRP-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.51, ALogP 1.9, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: RAOKFKHTIMOJKW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.4, ALogP 3.12, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: UGPDJIJFANODJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.54, ALogP 2.87, HBA 8, HBD 1, PSA 75, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1
InChIKey: LMASTTSQUHZWAS-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3256.1 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62