lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: LJLJARSDBHJRGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): O=C(NCCCCCCn1nnc(-c2cccc(Cl)c2)n1)Oc1ccccc1
InChIKey: ZSUKNVJXXZKXME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-yl-butanamide as substrate after 60 mins by RP HPLC based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.88, ALogP 4.34, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): CC(C)=CCCC(C)(O)C1Cc2c(c(CC=C(C)C)c(O)c3c(=O)c4cc(O)ccc4oc23)O1
InChIKey: DKJQBBIHCDRRLL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 464.56, ALogP 5.67, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(C1CCC(F)(F)CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: UBDHSLJGTMISPN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 461.53, ALogP 3.98, HBA 5, HBD 1, PSA 75.17, QED 0.64
Compound (SMILES): Fc1ccc(Cn2c(N3CCNCC3)nc3ccc(C(F)(F)F)cc32)cc1Cl
InChIKey: WHZPSUOXBAWPGV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 412.82, ALogP 4.31, HBA 4, HBD 1, PSA 33.09, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)NC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)N(Cc1ccc(C(=O)O)cc1)C2=O
InChIKey: DUMPLTNFAKUEPN-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 483.35, ALogP 5.21, HBA 3, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): N#Cc1cc(-n2cc(C(=O)O)cn2)ccc1N1CCCC1
InChIKey: SRHHQCMHIGIRJK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 282.3, ALogP 2.04, HBA 5, HBD 1, PSA 82.15, QED 0.93
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3C4CN(CC5CCOCC5)CC34)c2n1
InChIKey: ATJLMQWUQXSGDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.54, ALogP 2.79, HBA 5, HBD 1, PSA 58.87, QED 0.82
Compound (SMILES): CN(C)CC1C2CCC(c3ccccc3)(C2)C1O
InChIKey: HGNFUCJMHJYHIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to thrombin cleavable N-terminal 6His-tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed in Escherichia coli BL21(DE3)-T1R at 1 mM by 13C HSQC NMR spectroscopy
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.37, ALogP 2.28, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc([N+](=O)[O-])c4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc([N+](=O)[O-])c4)cc23)cc1
InChIKey: LMHWHOMBZPNVCV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 812.89, ALogP 7.22, HBA 8, HBD 8, PSA 224.18, QED 0.04
Compound (SMILES): CC1(N(C(=O)CCC(=O)O)[C@H]2c3ccccc3N(C(=O)c3ccc(OC(F)(F)F)cc3)[C@H]3CCC[C@@H]32)CC1
InChIKey: GZTDPTRONGFJNV-XTJBDQBJSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.54, ALogP 5.7, HBA 4, HBD 1, PSA 87.15, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: ZDQVKDVGARGGFQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of Nox4 in HASMCs assessed as reduction in TGFbeta-induced increase in smooth muscle alpha actin level pretreated for 30 mins followed by TGFbeta stimulation after 24 hrs by Western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.38, ALogP 3.34, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cn2)c2c(C3CCC3)ncnn12
InChIKey: VVBNEMCPPGEXGE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human FLAG-tagged PDE2A3 expressed in insect sf21 cells using [3H]-cGMP as substrate by SPA assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.41, ALogP 4.18, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)cc1
InChIKey: UEEBUOPAVARWDJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.47, ALogP 4.22, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): N[C@H](Cc1cc(-c2cc(O)ccc2O)c(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XSAWTCPSWFHFII-LLVKDONJSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(R) receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.73, ALogP 2.28, HBA 6, HBD 4, PSA 146.92, QED 0.37
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N3CCc4cc(F)ccc43)cc2N1C1CC1
InChIKey: XPFIWQGXXSLATO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.44, ALogP 3.36, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccccc1Br
InChIKey: YKFBUQBSMDVVFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.27, ALogP 4.03, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3cn(C)c(=O)n(C(C)C(=O)N[C@H]4CC(=O)OC4O)c3=O)cc2)cn1
InChIKey: IZIYUZZPXMZOKP-HSJOPLCMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.51, ALogP -0.05, HBA 12, HBD 4, PSA 186.54, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)n1
InChIKey: QZQYYIFCMYVDJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4
Compound (SMILES): Brc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3C2CCCCO2)cc1
InChIKey: JCMCKKIIRYMXSB-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) ITD 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 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.35, ALogP 3.87, HBA 8, HBD 1, PSA 77.33, QED 0.63
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(F)c32)c1
InChIKey: SFTABKLLXWYUOM-DLLPINGYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 518.62, ALogP 4.73, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: PRXHFXDWFBHVRD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.85, ALogP 3.16, HBA 7, HBD 3, PSA 130.51, QED 0.52
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 B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3160 nM (pChEMBL 5.5)
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), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1093.34
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2I)CC1)c1ccccc1
InChIKey: LLBLTTFXFFNIKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 486.38, ALogP 3.11, HBA 4, HBD 1, PSA 58.64, QED 0.61
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) ITD 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 = 10 nM (pChEMBL 8)
Descriptors: MW 492.67, ALogP 4.45, HBA 9, HBD 3, PSA 106.15, QED 0.32
Compound (SMILES): N#Cc1c(N)nc(SCc2cnc[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: BXCWJZPVNJEDJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QYIGHCJRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by electrophysiology assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: SUFIFLRWEQWWCJ-YWTOLQCUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1822.2
Compound (SMILES): CC(C)(C)c1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]ccc45)CC3)CCNCC2)cc1
InChIKey: IEJKDIGVTSQITG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 446.6, ALogP 3.23, HBA 5, HBD 2, PSA 77.15, QED 0.65
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.63, ALogP 5.4, HBA 7, HBD 1, PSA 62.11, QED 0.38
Compound (SMILES): CN(C)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: XVWMHUDDZMMQIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.3, ALogP 2.16, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(Cl)c(Cl)c4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(Cl)c(Cl)c4)cc23)cc1
InChIKey: JFSZGXCQQFSGSD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 860.68, ALogP 10.01, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC1CNC(=O)CO1
InChIKey: UDGCLXDIPBUBOQ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 611.69, ALogP 4.91, HBA 9, HBD 2, PSA 108.1, QED 0.29
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIKey: PLRFFCUCPYIJMS-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 60930 nM (pChEMBL 4.210000038146973)
Descriptors: MW 348.36, ALogP 4.63, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): Cc1c2cc(Cl)ccc2n2cc(Cc3ccccc3)[nH]c(=O)c12
InChIKey: VIRDOEJWYRVMQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in baculovirus infected Sf9 insect cells after 10 mins followed by addition of ATP-MgCl2 and measured after 1 hr by time-resolved fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 322.8, ALogP 4.33, HBA 2, HBD 1, PSA 37.27, QED 0.59
Compound (SMILES): CC1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: LKYKTXQIBVXYTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 334.38, ALogP 1.93, HBA 6, HBD 1, PSA 82.91, QED 0.68
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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(=O)CCCCCOc1ccc2c(OCCn3nc(-c4cnn(C)c4)ccc3=O)ccnc2c1
InChIKey: BXOVLOLBFFUHKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.55, ALogP 3.8, HBA 9, HBD 0, PSA 101.13, QED 0.29
Compound (SMILES): Cc1cc(OCC2CC2)cc(C)c1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: BHEDHMJAJBLHDH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.58, ALogP 5.2, HBA 5, HBD 1, PSA 89.9, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: FLPUGHUWODGVBF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.58, ALogP 4.97, HBA 4, HBD 0, PSA 59.08, QED 0.56
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), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 578.69, ALogP 0.74, HBA 9, HBD 5, PSA 200.67, QED 0.23
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N
InChIKey: XDWIBAHBFLHWJO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 343.39, ALogP 1.32, HBA 7, HBD 4, PSA 147.15, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2ccccc2)cc1
InChIKey: SZACUFKPGKHDHN-XDHOZWIPSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 331.8, ALogP 5.5, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: HIPFDFQYWKJHND-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 450.55, ALogP 4.1, HBA 6, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1
InChIKey: RNHNQORGLGCJLQ-DEOSSOPVSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.49, ALogP 4.65, HBA 6, HBD 1, PSA 87.91, QED 0.44
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]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.53, ALogP 2.42, HBA 7, HBD 1, PSA 84.4, QED 0.61
Compound (SMILES): OC(c1ccccc1)(c1ccncc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: UEYDSAFGBSYULY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.36, ALogP 6.89, HBA 3, HBD 1, PSA 46.01, QED 0.3
Compound (SMILES): CC(=O)N1c2ccccc2N(C(=O)c2ccco2)C[C@@H]1C
InChIKey: PQZDVDAGCKDFQI-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.31, ALogP 2.68, HBA 3, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2ncccc12
InChIKey: HXMKWPMFPPPUON-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.21, ALogP 2.39, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CC(=O)c1ccc(C)c(NC(=O)c3ccc4ccccc4n3)c1)C2
InChIKey: UPRVZXUMLTVXBV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 627.74, ALogP 5.1, HBA 9, HBD 1, PSA 108.45, QED 0.13
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: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.48, ALogP 5.99, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): CC(C)Oc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N
InChIKey: IVPSGZCRFYAOPQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 339.27, ALogP 3.25, HBA 5, HBD 1, PSA 88.14, QED 0.92
Compound (SMILES): O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCC1(F)F
InChIKey: ZZMRTGWTJZKBJZ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.37, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCC(O)C2CCNCC2)cc1
InChIKey: ZUAMMZYKUTTYRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.57, ALogP 3.79, HBA 5, HBD 2, PSA 62.45, QED 0.63
Compound (SMILES): CC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C(=O)N1
InChIKey: FGWHERIFLCVYLT-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.4, ALogP 3.24, HBA 3, HBD 2, PSA 57.5, QED 0.74
Compound (SMILES): O=C1C(c2ccc3ccccc3c2)Oc2ccccc2N1Cc1ccc(F)cc1
InChIKey: ICWBVMKCESMGRD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 383.42, ALogP 5.65, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Clc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: ADTWCQQSSUEDKS-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.79, ALogP 5.2, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)cc1
InChIKey: POHHFKRPPSFIDW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 413.46, ALogP 3.4, HBA 7, HBD 2, PSA 110.64, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(Cl)c4Cl)ccc23)cc1
InChIKey: NFUIZQIVSDFWMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.27, ALogP 4.91, HBA 4, HBD 4, PSA 107.11, QED 0.27
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 KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1629.96
Compound (SMILES): Cn1cc(-c2ccc(C[C@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: VKAISUQVURBGLZ-FQEVSTJZSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.4, ALogP 2.85, HBA 8, HBD 1, PSA 111.9, QED 0.4
Compound (SMILES): COc1ccccc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: PCFCGKGKPUHPQI-VAWYXSNFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 437.46, ALogP 4.58, HBA 6, HBD 1, PSA 98.08, QED 0.44
Compound (SMILES): CC(=O)N1CC2(C1)CC(CC(=O)NO)(NS(=O)(=O)c1ccc(OCc3cc(C)nc4ccccc34)cc1)C2
InChIKey: DQKUSPMWZWTCQB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.63, ALogP 2.68, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1Cc1cccc(C(F)(F)F)c1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: FTERNXYBSXTNET-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 602.61, ALogP 6.32, HBA 8, HBD 1, PSA 76.88, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)O
InChIKey: YOLLBQVCQMKTEN-AGFCONSFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human DM2 (17 to 125 residues)
Measurement: Kd = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 2069.43
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: WXXJMQHEDMUASV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.43, ALogP 3.53, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: BPTUPQMUDBGINK-YBFXNURJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.93, ALogP 4.71, HBA 7, HBD 1, PSA 101.73, QED 0.49
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3CCN(CC4CCOCC4)CC3)c2n1
InChIKey: MOYVDQLTPYPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 398.55, ALogP 3.33, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(I)c2)CC1)c1ccccc1
InChIKey: VHMZBQADIBGWKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 486.38, ALogP 3.11, HBA 4, HBD 1, PSA 58.64, QED 0.61
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% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 265.28, ALogP 1.61, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1[Se]c1ccccc1
InChIKey: TYZFQSLJTWPSDS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.19
Compound (SMILES): COc1ccc(-c2ccc(-c3ccccc3)o2)cc1OC
InChIKey: FDIRGEKGHSJYDA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in presence of NADPH by colorimetric microplate assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.32, ALogP 4.63, HBA 3, HBD 0, PSA 31.6, QED 0.7
Compound (SMILES): C[C@@H](OC(=O)N1c2ccccc2[C@H](N(C(=O)CCC(=O)O)C2CC2)[C@@H]2CCC[C@@H]21)c1ccc(F)cc1
InChIKey: JTHCSPZXDGQGLZ-MSZSIXEZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.56, ALogP 5.61, HBA 4, HBD 1, PSA 87.15, QED 0.54
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIKey: QKBAGTPAMDGHFQ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.55, ALogP 2.9, HBA 4, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3s2)c(N2CCCCCC2)nc1N
InChIKey: GHHTUCCEJGIEAY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 3308 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.52, ALogP 2.94, HBA 7, HBD 4, PSA 134.01, QED 0.39
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CC[C@H](NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)C(=O)O
InChIKey: NOJWYXVAKDEOTO-NTGQVKQJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 854.85, ALogP 1.84, HBA 12, HBD 7, PSA 214.65, QED 0.09
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2n1Cc1cccc(F)c1
InChIKey: FOLQWNCOHFOWRS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 99830 nM (pChEMBL 4)
Descriptors: MW 288.23, ALogP 2.69, HBA 5, HBD 0, PSA 78.28, QED 0.55
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccc(C)cc1
InChIKey: PNUUWQSERDMWAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 377.49, ALogP 4, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C\c1ccccc1
InChIKey: JBICFNBLMNOMNL-KHPPLWFESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): CCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: BYPMOXKLMWETND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 314.39, ALogP 1.67, HBA 5, HBD 2, PSA 76.02, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(OC)c(O)c4c[n+]5c(cc34)-c3cc4c(cc3CC5)OCO4)CC2)c(OC)c1.[Cl-]
InChIKey: OZOKSNJKJNEMFK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 556.64, ALogP 4.13, HBA 8, HBD 1, PSA 76.74, QED 0.36
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), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.8, ALogP 6.02, HBA 3, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NN1CCC(Oc2ccc(C(=O)O)cc2)CC1
InChIKey: FXFNSWBDTUMUGY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.39, ALogP 3.86, HBA 5, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(C(C)C2(O)CSC2)cc1
InChIKey: FCRGVNBFEMCRGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in RBL1 cells assessed as reduction in LTB4 production using A23187-induced arachidonic acid as substrate preincubated for 2 hrs followed by A23187 addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 250.41, ALogP 3.47, HBA 2, HBD 1, PSA 20.23, QED 0.88
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cc(F)ccc43)c2)C1=O
InChIKey: TUXMKFYFDNOHIO-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.39, ALogP 1.21, HBA 5, HBD 2, PSA 101.45, QED 0.64
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC)c1
InChIKey: QOPOUAXGDKWZKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.44, ALogP 3.71, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UVRRPKMYSHUVOH-MZWLMSTQSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1203.45
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.4, ALogP 5.08, HBA 5, HBD 2, PSA 90.95, QED 0.47
Compound (SMILES): COC(=O)N1CCC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C([C@@H](C)N2CCCC2)C1
InChIKey: WEXHZZJRIINMSI-ICXUMSERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes by scintillation counting analysis
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 442.39, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCn1cc(-c2cc(C(=O)OC)[nH]n2)c2ccccc21
InChIKey: INKHICBXNDRPAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human full-length carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.3, ALogP 2.84, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccccc1F
InChIKey: OUEKBSUTVQULKY-SFQUDFHCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.37, ALogP 4.87, HBA 3, HBD 0, PSA 43.37, QED 0.38