lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)cc1
InChIKey: LYJVKDPTQSDYHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.94, ALogP 4.4, HBA 5, HBD 1, PSA 75.76, QED 0.68
Compound (SMILES): CC(=O)N1N=C(C)/C(=N\Nc2cccc(-c3nc4ccccc4s3)c2)C1=O
InChIKey: PAHNFYUFBODKIH-OQKWZONESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 377.43, ALogP 3.5, HBA 7, HBD 1, PSA 87.02, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc(F)cc1
InChIKey: GUAAZYJLTWGARQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.46, ALogP 4.08, HBA 6, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): CCCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: RHZGJPMVQVMFDY-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 430.46, ALogP 6.5, HBA 5, HBD 1, PSA 106.47, QED 0.19
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2CN(C)C)c1
InChIKey: HJUOSQYVHLWTBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.39, ALogP 3.84, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): O=C(O)CCCCCCCCCCc1cc1=O
InChIKey: VTAFYINAQIGZCR-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human plasma coagulation factor XIIIa by fluorescence spectrophotometeric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 238.33, ALogP 3.06, HBA 2, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): O=C1C(=O)N(C2CCC2)CCN1Cc1ccc(-c2ccccc2F)nn1
InChIKey: KWBJPSNKAZZBQS-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.39, ALogP 2.01, HBA 4, HBD 0, PSA 66.4, QED 0.79
Compound (SMILES): CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: FAUOEZQOXBUMAX-QRRGNZNSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.83, ALogP 7.67, HBA 4, HBD 2, PSA 46.94, QED 0.22
Compound (SMILES): CC(C)[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: HCJQBDUSGVRKSO-RZAWSJAESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnc3[nH]c2=O)CC1
InChIKey: MOUQZZAHRIUPEM-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.49, ALogP 3.82, HBA 6, HBD 3, PSA 117, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: FIGRCOORSPDJDL-HSEVSOEHSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (unknown origin) at 0.5 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3035.33
Compound (SMILES): CCCC[C@H](CCO)Nc1nc(N)nnc1OC
InChIKey: UYAIFZYFIXJEDE-MRVPVSSYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 255.32, ALogP 0.82, HBA 7, HBD 3, PSA 106.18, QED 0.63
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: AUYSDBKLMPCVQL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.55, ALogP 4.14, HBA 6, HBD 1, PSA 76.77, QED 0.44
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(C)CCC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: HMQGGMLCWDENQG-BZRRHBBESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 587.8, ALogP 7.71, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): O=C1CC(=O)N(c2ccc(F)cc2)C(=S)N1C(=O)c1ccccc1
InChIKey: FRFRYSCWVPGGRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.35, ALogP 2.52, HBA 4, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cncc3c(=O)[nH]2)cc1
InChIKey: SOKUIQBGUJNMGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 267.33, ALogP 2.99, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1c(-c2c(S(=O)(=O)c3ccccc3)cnc3nnnn23)c(=O)n(-c2ccccc2)n1C
InChIKey: IXBAXWKKPGQGSJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.48, ALogP 1.82, HBA 10, HBD 0, PSA 117.04, QED 0.41
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1)(c1ccc2cc(C(F)(F)P(=O)(O)O)c(Br)cc2c1)n1nnc2ccccc21
InChIKey: ATGCYXHAMRRTPJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 921.37, ALogP 9.59, HBA 6, HBD 4, PSA 162.84, QED 0.06
Compound (SMILES): O=C(O)c1ccnc(CN2CCNCC2)c1
InChIKey: VRQYPXABZCTNAE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 221.26, ALogP 0.18, HBA 4, HBD 2, PSA 65.46, QED 0.76
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: WUBJARABRSRULV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 582.62, ALogP 5.19, HBA 8, HBD 2, PSA 142.61, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: UZUJYNLQQVVLGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 466.5, ALogP 4.44, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CC3CCC(C2)N3CC2(F)CCOCC2)c2ccccc21.O=C(O)C(=O)O
InChIKey: RKLJPESWJKCKBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.58, ALogP 4.11, HBA 5, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NC2(C(=O)O)CC3CCC(C3)C2)cc1OCCc1cccc(C)c1
InChIKey: UYOIPPUGPWFDRH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 4.39, HBA 4, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3ccccn3)cc21
InChIKey: BYQLOKPRWTYSTD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.38, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): O=C(O)CCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SMRUDFQSOICZHS-GJZGRUSLSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.39, ALogP 2.17, HBA 6, HBD 2, PSA 117.61, QED 0.54
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCO)cc1OC
InChIKey: PSFJKCHBPPPDNC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 3.04, HBA 8, HBD 3, PSA 119.59, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LOJOEDJUUHXMEZ-DDESEPRVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by microplate reader method
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1584
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1F
InChIKey: RMKSDOKQZYFTOU-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.66, ALogP 3.88, HBA 8, HBD 3, PSA 113.6, QED 0.23
Compound (SMILES): O=C1Cc2cccc(c2)OCCOCCOCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: MOBLHOKTIHIAJP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 682.83, ALogP 4.14, HBA 13, HBD 2, PSA 155.91, QED 0.27
Compound (SMILES): C[C@H](CS)C(=O)N1c2ccccc2CC[C@H]1C(=O)O
InChIKey: AFQRQONIFUVVEI-SKDRFNHKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.36, ALogP 1.98, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): COC1C[C@H](C[C@@H](C)[C@@H]2CC(=O)C(C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CCC1OCCOCc1cn(CCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIKey: XCSUEITWRRFFMN-WOWBMYPPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Induction of degradation of FKBP12 (unknown origin)
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1426.71
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(C(=O)N(C)C)ccc4n3)cn2)CC1
InChIKey: LBHMENCKRXLUJV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.55, ALogP 2.86, HBA 9, HBD 1, PSA 101.3, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(ON=C3CCCCC3)cc2)cc1
InChIKey: PMDYIVMZKZJNQV-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 349.43, ALogP 5.29, HBA 4, HBD 0, PSA 47.89, QED 0.4
Compound (SMILES): CC(C)C(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: YMFPHLPHMCPHTD-ZMBIFBSDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 467.01, ALogP 3.88, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(N/N=C(\C)C2Cc3cc(Br)ccc3OC2=O)nc1C
InChIKey: RRBJLLSXSGCYBC-ZVBGSRNCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo luminescent Kinase Assay
Measurement: IC50 = 0.216 nM (pChEMBL 9.670000076293945)
Descriptors: MW 452.33, ALogP 3.96, HBA 8, HBD 1, PSA 89.88, QED 0.32
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)cc(-c3cccs3)c12
InChIKey: CZPZADWUARSBDC-VFLNYLIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 523.47, ALogP 7.34, HBA 6, HBD 2, PSA 80.37, QED 0.19
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(Cl)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1
InChIKey: YWSSLJSKQSNJGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 603.04, ALogP 5.53, HBA 8, HBD 2, PSA 142.61, QED 0.21
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CCc3cccc(F)c3)C[C@@H]21
InChIKey: PTPKDVBJZQYYAA-OMBLBEMTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 443.52, ALogP 1.45, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(C)CC1
InChIKey: POYMPHUOVQTFDS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.75, ALogP 3.96, HBA 9, HBD 1, PSA 109.82, QED 0.25
Compound (SMILES): Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: GUGNANUJHMZYRO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 4.2, HBA 7, HBD 3, PSA 88.53, QED 0.37
Compound (SMILES): CSc1ccc(COc2ccc(-c3ncc(C)c(N4CCN(c5ncc(OCC=C(C)C)cn5)CC4)n3)cc2)cc1
InChIKey: YSQMMLQWAVWRCW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293S cells assessed as increase in intracellular cAMP level incubated for 45 mins by HTRF analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.75, ALogP 6.21, HBA 9, HBD 0, PSA 76.5, QED 0.16
Compound (SMILES): CC#CCn1c(N2CCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN(C)C(=O)CCc3cc(Cl)c(Oc4ccncc4C(=O)N4CCN(C5CC5)c5ccccc54)cc3Cl)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: WPRGPSZOCHIVLO-DYVQZXGMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Inhibition of mouse TGR5
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1316.35
Compound (SMILES): C/C=C/C(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: MENDGCQGNWXRMT-GQCTYLIASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.51, ALogP 3.47, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): Cc1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccncc1
InChIKey: RQVONYSISHGMBX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 73.34 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.46, ALogP 5.52, HBA 6, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): C=Cc1ccc(-c2cc(F)c(Cc3cnc(Nc4ccc(C#N)c(Cl)c4)o3)c(F)c2)cc1
InChIKey: FFLUKQRZIUERPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.87, ALogP 7.12, HBA 4, HBD 1, PSA 61.85, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC(C)C)cc3)c2cc1C(N)=O
InChIKey: IHGHRSCYCGJXEZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 488.55, ALogP 4, HBA 8, HBD 3, PSA 133.39, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2n[nH]c(Nc3ccc4ccccc4c3)n2)cc1C
InChIKey: SIOKIXUVWHCBLA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta using 32P-labeled 63-mer F-DNA substrate preincubated for 5 mins followed by substrate addition and measured after 45 mins by autoradiography
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.5, ALogP 4.43, HBA 5, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: NECLHCRBSCDVPV-MRXNPFEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to CypA (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): Cc1nc(CCC(=O)NCCCCC(=O)N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: CQSOTYMFUWTIIR-ANFBDSDOSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to PRC2 catalytic core EED (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 960.15, ALogP 5.64, HBA 14, HBD 5, PSA 217.96, QED 0.07
Compound (SMILES): CCNc1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3nc(N)nc(Nc4ccc(Oc5ccccc5)cc4)n3)CC2Cc2ccccc2)n1
InChIKey: BUPHVDMSFUCANI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent-labeled BH3 peptide from recombinant MCL1 (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 710.85, ALogP 5.9, HBA 14, HBD 5, PSA 175.39, QED 0.09
Compound (SMILES): Cc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(Cl)c1
InChIKey: PURJEHNDMPZCCY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 (321 to 647 residues) expressed in Sf9 cells using dextrin as substrate incubated for 30 mins by micro-scintillation fluid method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.88, ALogP 5.67, HBA 4, HBD 0, PSA 42.85, QED 0.57
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(C4CCC4)c3)c2n1
InChIKey: OXJWXQVCCWDQJS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.44, ALogP 1.75, HBA 7, HBD 1, PSA 95.83, QED 0.75
Compound (SMILES): CN1CCCN[C@@H](Cc2ccc(S(C)(=O)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(-c4ccc5ccccc5c4)c3)CC1=O)C2=O
InChIKey: GXCZYKGBLSVYDH-PHGZYIHRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal his6-tagged human recombinant Mcl-1 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 848.47, ALogP 5.9, HBA 7, HBD 3, PSA 144.99, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIKey: HZPZADBHSBTKBW-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate measured every 30 secs for 10 mins by fluorescence based assay
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 454.53, ALogP 5.26, HBA 6, HBD 4, PSA 129.6, QED 0.2
Compound (SMILES): Oc1ccc2c(c1)oc1c3ccccc3c(O)cc21
InChIKey: ZXBPREXLEPSERZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 250.25, ALogP 4.15, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC1)COC2=O
InChIKey: DFJGQSFXIYQUKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.48, ALogP 1.49, HBA 8, HBD 1, PSA 129.46, QED 0.69
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3noc4ccc(C)cc34)c(=O)c2cc1OC
InChIKey: QRMYHYZQUGJBBX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor assessed as inhibition of LPS-induced cAMP accumulation incubated for 20 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.49, ALogP 4.08, HBA 7, HBD 0, PSA 86.8, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-HNNXBMFYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NC1CCCCC1
InChIKey: CGQWWCSDVNCWKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 686.32, ALogP 7.07, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccccc1
InChIKey: QUZWEDIBHQPHMC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 360.44, ALogP 3.58, HBA 5, HBD 2, PSA 77.81, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
InChIKey: NGKJYYMHPLWVQZ-AFPLUKJUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin) using FAM-cGMP as substrate incubated for 60 mins by IMAP-fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.71, ALogP 5.16, HBA 4, HBD 1, PSA 68.88, QED 0.34
Compound (SMILES): CCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCCCC
InChIKey: ULQOLKKLXBAERH-UFZAVCIASA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 957.31, ALogP 8.92, HBA 6, HBD 4, PSA 157.02, QED 0.05
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCC4(CC3)CNC4)c2)CC1
InChIKey: ZBYHVYPWQNYAIA-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.78, ALogP 5.49, HBA 6, HBD 2, PSA 66.07, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12
InChIKey: ARBVVXDENBFDJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 431.5, ALogP 1.76, HBA 7, HBD 1, PSA 80.87, QED 0.5
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(F)cn2)cc2ccccc21
InChIKey: USMHHRBHRVVHFH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at EGFP-tagged human AhR transfected in HEK293 cells assessed as induction of nuclear translocation incubated for 45 mins by fluorescence based assay
Measurement: EC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 297.29, ALogP 2.32, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCOCC4)cc3)nc12
InChIKey: DLBOKZWXIWPJSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 569.09, ALogP 4.06, HBA 9, HBD 2, PSA 120.78, QED 0.32
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)ncc3c2)CC1
InChIKey: BHMUECUTVTXYNP-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.47, ALogP 2.29, HBA 6, HBD 2, PSA 91.24, QED 0.86
Compound (SMILES): O=c1c(OCCCO)c(SSc2cnn(-c3ccccc3)c(=O)c2OCCCO)cnn1-c1ccccc1
InChIKey: SBPRRAQJVJQHOZ-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 554.65, ALogP 3.1, HBA 12, HBD 2, PSA 128.7, QED 0.19
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nc(C)sc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: USYJMLSZVSXXTA-WFKAVXFJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.06, ALogP 4.32, HBA 9, HBD 2, PSA 109.5, QED 0.37
Compound (SMILES): CCCCc1ccc(-c2cccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)n2)cc1
InChIKey: NCNMBTPGFYQDPF-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 85750 nM (pChEMBL 4.070000171661377)
Descriptors: MW 427.46, ALogP 5.91, HBA 5, HBD 1, PSA 106.22, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCN(C)Cc1ccc(O)cc1
InChIKey: KIDBZORHLSMJNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 67590 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.43, ALogP 3.69, HBA 5, HBD 1, PSA 54.7, QED 0.63
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCN(C)CC2)cc1
InChIKey: XXCBTNBISJVEMK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.7, ALogP 3.67, HBA 8, HBD 2, PSA 96.61, QED 0.3
Compound (SMILES): CC(C)OCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: NYEPNYINLRPMRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 463.6, ALogP 2.67, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
InChIKey: HLLKNPAVDRASLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 566.57, ALogP 5.59, HBA 7, HBD 1, PSA 113.96, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C(C)(C)C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: WNWDUCDLWBLXJB-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.61, ALogP 5.39, HBA 3, HBD 3, PSA 91.06, QED 0.53
Compound (SMILES): C/C(=N\N=C\c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PSHJABZCSORYCH-AYKLPDECSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 306.32, ALogP 3.34, HBA 5, HBD 1, PSA 75.16, QED 0.46
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)Nc2ccccc2)nn1
InChIKey: KBNQUOHEHYUAFA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 575.63, ALogP 5.1, HBA 9, HBD 3, PSA 122.64, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c5c(c(=O)oc4c3)CCC5)n2)cc1
InChIKey: LQDZHFKLEDRILX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.45, ALogP 3.68, HBA 8, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): COc1ccc(-n2ccc3c(Nc4ccc(OC)c(Cl)c4)ncnc32)cc1
InChIKey: HPZPCJZGKZXUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.84, ALogP 4.83, HBA 6, HBD 1, PSA 61.2, QED 0.54
Compound (SMILES): COc1cc(C2CCN(C(=O)CO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C3CCN(C(=O)CO)CC3)cc2OC)n1
InChIKey: HTIZUGMLLPZUBY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 672.71, ALogP 4.4, HBA 10, HBD 4, PSA 149.38, QED 0.24
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: NGSSPAPFVVRZPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 601.8, ALogP 4.65, HBA 8, HBD 0, PSA 78.22, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)CSC3
InChIKey: CXOABFVHRPYTSQ-VYFZMQNCSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin by fluorescence polarization assay
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 3246.7
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: ZJGAVMSEJIPWOD-NWEFBYLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of 125I-liraglutide from GLP-1 (unknown origin) by competitive binding assay
Measurement: IC50 = 542.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 3650.16
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4cccnc4)cs3)cs2)c1
InChIKey: HRGPKRYHYGFUSC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 33.14 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Cn1ccc(S(=O)(=O)/N=C(\N)NCc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)n1
InChIKey: LWJFBRPNXXJUPT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 504.4, ALogP 3.37, HBA 6, HBD 2, PSA 120.19, QED 0.31
Compound (SMILES): Cl.O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1COCC2
InChIKey: SGWGAPZBWBNLGK-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.4, ALogP 1.91, HBA 7, HBD 0, PSA 68.42, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(O)CC(C1CCOCC1)O2)N1CCC(c2ccccc2)CC1
InChIKey: QVZNBPHVTRBKHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.59, ALogP 3.87, HBA 5, HBD 1, PSA 76.07, QED 0.75
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: ZHNRVEQMLCYMIK-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 617.47, ALogP 2.83, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)(C)C
InChIKey: JUKCYFVPWJSQPD-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.48, ALogP 3.29, HBA 6, HBD 1, PSA 78.15, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)cc1
InChIKey: QBASGGZKPQIFNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.48, ALogP 1.73, HBA 10, HBD 3, PSA 144.89, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: CYUCVWZCMHVVBQ-IWGRKNQJSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPP synthase (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.48, ALogP 5.79, HBA 3, HBD 4, PSA 124.29, QED 0.2
Compound (SMILES): CCCCCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: AMIDPDOKRBRJTC-VSTXHWDQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.56, ALogP 5.19, HBA 4, HBD 0, PSA 60.44, QED 0.47
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(N2CCN(C)CC2)cc1
InChIKey: JLQZDTUCRKMTRW-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.38, ALogP 1.3, HBA 4, HBD 1, PSA 47.94, QED 0.89
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5cncnc5)cc4)nn3)cc2)CCOCC1
InChIKey: WFGLKKYZDCKZGM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Ac-PLG-[2-mercapto-4-methylpentanoyl]-LG-OC2H5) as substrate measured upto 20 mins by microplate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.54, ALogP 2.22, HBA 10, HBD 2, PSA 149.19, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2[nH]cc(-c3ccccc3)c2c1
InChIKey: UKQLVGFXHBZMFS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.52, HBA 3, HBD 2, PSA 79.03, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H](OC2=C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FIRXIZPRZDHLER-IPGYZZKOSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 450.4, ALogP 0.15, HBA 11, HBD 8, PSA 189.53, QED 0.3
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1cccc(F)c1
InChIKey: FIOKKXQKMFIASF-DFPMAUPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 443.52, ALogP 1.6, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1F
InChIKey: IKRJLPKZSSWBHH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503, ALogP 5.5, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)o2)cc1
InChIKey: OPKIDFNJSOPFQW-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 45720 nM (pChEMBL 4.340000152587891)
Descriptors: MW 418.41, ALogP 5.56, HBA 6, HBD 1, PSA 115.7, QED 0.31
Compound (SMILES): NC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FDOBSFQCXONGKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.48, ALogP 4.77, HBA 4, HBD 1, PSA 76.51, QED 0.53