lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)N[C@H](C)C(=O)O)cc(OC)c1C
InChIKey: ZQEFQZHUQRMRND-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.53, ALogP 4.02, HBA 4, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4cc(F)ccc43)C2)cc1
InChIKey: ZJBWUSLGFWNXGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.53, ALogP 0.6, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): O=C(CNC(=O)C1CCC(F)(F)CC1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: KCLUDUNRFKYSQJ-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.52, ALogP 1.94, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): COc1ccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc2c1
InChIKey: FJHGBXINAMMEBJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.43, ALogP 5.21, HBA 4, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): CC(C)C[C@H]([C@H](O)CCNCc1cccc([N+](=O)[O-])c1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: UROBNPUICOKNSV-VSKRKVRLSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 418.49, ALogP 3.24, HBA 7, HBD 5, PSA 136.09, QED 0.21
Compound (SMILES): Cc1ccc(NCC[C@H](O)[C@@H](CC(C)C)[C@@H](O)c2cc(O)cc(O)c2)c(Cl)c1
InChIKey: XGKDBRCZUUFPEG-COPCDDAFSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 407.94, ALogP 4.62, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4noc(Cc5cc6ccccc6[nH]5)n4)cc3)c2cc1OC
InChIKey: YJGGZWQPZUWHPE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR-1 (unknown origin) by HTRF method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.51, ALogP 5.51, HBA 8, HBD 2, PSA 110.98, QED 0.31
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(Cl)c2C1
InChIKey: USBVHYMVJMHGAV-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.88, ALogP 4.36, HBA 3, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1F
InChIKey: UKGQWXHGWAFYKX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.21, ALogP 2.75, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CN(C)CCN1CCC(NC(=O)c2ccc3c(Nc4ccc(CN)cc4)ncnc3c2)C1
InChIKey: HBBFGXHUFVVWEI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.56, ALogP 2.2, HBA 7, HBD 3, PSA 99.41, QED 0.5
Compound (SMILES): CC1CCC(C)n2ccc(=O)c3ccc(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: GGNGZCWJFMTGIR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 377.4, ALogP 2.55, HBA 7, HBD 1, PSA 94.8, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cnc3cccnc3n2)c1
InChIKey: PQLMRWLEKAGSLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 252.23, ALogP 2.6, HBA 5, HBD 0, PSA 81.81, QED 0.52
Compound (SMILES): CCCCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GVAPDXKVTBMFJQ-LSTAPTTBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534.17, ALogP 5.46, HBA 8, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): CCn1c(-n2cc(/C=N/N=c3\scc(-c4ccc(Br)cc4)n3-c3ccccc3)c(-c3ccc(Cl)cc3)n2)nc2[nH]c(=O)n(C)c(=O)c21
InChIKey: NOHSJHQZQLRUGU-FLBLMSIOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins by absorbance based assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 727.05, ALogP 6.17, HBA 11, HBD 1, PSA 120.15, QED 0.16
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O[C@H]3C[C@@H](O)C3)OC(C)(C)C4)n2)cn1
InChIKey: ATVTUVKVZSYFBE-IYBDPMFKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.48, ALogP 2.75, HBA 8, HBD 2, PSA 111.39, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccccc3)cc2)cc1
InChIKey: UFUPKHACLGBXTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 418.52, ALogP 4.79, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)NC[C@]1(c2ccsc2)CC[C@H](O)CC1
InChIKey: CSUHOHYPCQXOBM-RHDGDCLCSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.46, ALogP 3.36, HBA 4, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): CC1CC(n2c(Nc3ccc(COC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4ccccc4Cl)ccc32)CC(C)(C)C1
InChIKey: WLIDRYSOLIWTCJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant heterodimer in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.1, ALogP 8.87, HBA 6, HBD 2, PSA 77.41, QED 0.2
Compound (SMILES): CC(C)Cn1c(C(=O)NCCCNC(=O)n2ccc(=O)[nH]c2=O)cc2cc(Cl)ccc21
InChIKey: DNGBNUDXYXOUJG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.91, ALogP 2.18, HBA 6, HBD 3, PSA 117.99, QED 0.48
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(F)c(=O)[nH]c1=O
InChIKey: QXZFQUKTESHNFG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 305.31, ALogP 1.26, HBA 4, HBD 2, PSA 83.96, QED 0.82
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N(c2ccc(-c3ccccc3)cc2)[C@H](C(=O)N[C@@H](C)c2ccccc2)c2cccnc2)cc1
InChIKey: UTZPXHNDSVJPEL-TYTNJVJVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 592.7, ALogP 7.32, HBA 5, HBD 1, PSA 95.32, QED 0.14
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CCCC2)cc(OC)c1C
InChIKey: AFEFOGJESFRAOZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 468.59, ALogP 4.94, HBA 4, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): C=C(C(=O)NCCn1[se]c2ccccc2c1=O)c1ccc(CC(C)C)cc1
InChIKey: XRZGEJFBDMEQDG-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.41
Compound (SMILES): [N-]=[N+]=NCc1ccc(Oc2ccccc2)c(O)c1
InChIKey: MROQGLGOWKQQAX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 241.25, ALogP 3.99, HBA 3, HBD 1, PSA 78.22, QED 0.5
Compound (SMILES): O=c1cc(OCc2cn(Cc3ccc(Oc4ccccc4)c(O)c3)nn2)c2ccccc2o1
InChIKey: WFCYCEJQCAFMPG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.44, ALogP 4.51, HBA 8, HBD 1, PSA 99.61, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccc(-c2cn(CCCCc3ccc(C(=O)O)cc3)nn2)cc1
InChIKey: RDPKZCLWSCAQQC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.52, ALogP 3.44, HBA 9, HBD 2, PSA 137.63, QED 0.31
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(Cn3cnc(N)nc3=O)nn2)cc1
InChIKey: PAUOFHFMIBJFQZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.41, ALogP 0.67, HBA 10, HBD 1, PSA 130.81, QED 0.44
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)c2n1
InChIKey: CXHHPDOSCPSDLJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 395.73, ALogP 3.18, HBA 8, HBD 1, PSA 108.54, QED 0.53
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: MEXZVHOUPRKREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 415.56, ALogP 2.78, HBA 4, HBD 1, PSA 83.71, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C3CC3)N2Cc2ccc(Cl)cc2)cc1
InChIKey: GKITXXDALIHIEC-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 529.04, ALogP 5.13, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): Cc1cn(C(=O)NCCCNC(=O)c2cc3cc(F)ccc3n2CC(C)C)c(=O)[nH]c1=O
InChIKey: BOFNXKSZJGVFQC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.48, ALogP 1.97, HBA 6, HBD 3, PSA 117.99, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4ccc(N)nc4=O)cc3)nn2)cc1
InChIKey: FXDZPTKSXBWBPS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.52, ALogP 2.94, HBA 9, HBD 1, PSA 117.92, QED 0.3
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC1CCCN(C)C1
InChIKey: YYNLWTBBDZEEDL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 562.65, ALogP 4.26, HBA 10, HBD 1, PSA 128.66, QED 0.3
Compound (SMILES): CC1CCN(c2ccn3ncc(N)c3n2)C1
InChIKey: KZOYBCLLFPWADK-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 217.28, ALogP 1.16, HBA 5, HBD 1, PSA 59.45, QED 0.78
Compound (SMILES): C=C(F)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: MQUCVQRXIOSPRB-XYXHBKGXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.56, ALogP 6.18, HBA 3, HBD 1, PSA 62.3, QED 0.31
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(NC(=O)CS)cc3)c2n1
InChIKey: UJUMTIZUURNQEZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.83, ALogP 2.58, HBA 6, HBD 3, PSA 85.83, QED 0.5
Compound (SMILES): Clc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: SQARWLAUMRYONO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 356.9, ALogP 4.04, HBA 4, HBD 1, PSA 42.74, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3ccccc3OC)cc1)CC2
InChIKey: XBDITJQFDVUYIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 471.56, ALogP 3.96, HBA 8, HBD 0, PSA 74.53, QED 0.39
Compound (SMILES): O=C(CN1C(=O)S/C(=C2/C(=O)Nc3ccccc32)C1=O)Nc1ccccc1
InChIKey: HRTOBLRJQZJRQI-FOCLMDBBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 5 mins by ELISA
Measurement: IC50 = 69.11 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.4, ALogP 2.68, HBA 5, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4ccccc4OC)n3)cc1)CC2
InChIKey: PIETVFWPBCONMK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.56, ALogP 3.96, HBA 8, HBD 0, PSA 74.53, QED 0.39
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F
InChIKey: YAECDMFIPKSIEK-MIUGBVLSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 560.55, ALogP 2.52, HBA 5, HBD 2, PSA 108.47, QED 0.36
Compound (SMILES): Cc1cccc(-c2cnc3cccnc3n2)c1
InChIKey: WZYIETQKHAJJIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 221.26, ALogP 3, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): Fc1cccc(-c2cnc3cccnc3n2)c1
InChIKey: FEVTUWWOBOHNRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.23, ALogP 2.83, HBA 3, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NC3CCNCC3)nc2n1
InChIKey: NXFIRFBICLGSKJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.41, ALogP 3.08, HBA 7, HBD 3, PSA 91.41, QED 0.63
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCNC(=O)C2CCCCC2)NC(=O)[C@@H]1C3
InChIKey: BOROXMZGSBOZMA-RNXOBYDBSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.69, ALogP 4.38, HBA 4, HBD 3, PSA 103.53, QED 0.43
Compound (SMILES): CSCC[C@@H]1NCC(=O)NC1=O
InChIKey: CHMOLFRDZFBDNV-YFKPBYRVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 88.43 nM (pChEMBL 7.050000190734863)
Descriptors: MW 188.25, ALogP -0.65, HBA 4, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: XYXVVDGNOBODDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 800.91, ALogP 4.33, HBA 12, HBD 2, PSA 156.18, QED 0.24
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CCCC(C4CNC4)C3)nc2n1
InChIKey: JSTMBGSLRCEMDQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.48, ALogP 3.35, HBA 7, HBD 2, PSA 82.62, QED 0.65
Compound (SMILES): CC(C(=O)NCc1ccc(-n2[se]c3ccccc3c2=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DECRVLLCMSJFLI-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 539.49
Compound (SMILES): COc1cccc2cc(C(=O)NCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)c(=O)oc12
InChIKey: PSYJGKPYWHMIQF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 498.5, ALogP 3.87, HBA 9, HBD 2, PSA 128.71, QED 0.31
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C#CC(C)(C)F)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: SXLSKAYOFKQXAC-ACXKHFGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.62, ALogP 6.45, HBA 3, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3cccc(-c4noc(C(F)(F)F)n4)c3)c2n1
InChIKey: RTJGFIMYGPIMIY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.73, ALogP 3.18, HBA 8, HBD 1, PSA 108.54, QED 0.53
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: FGYOTSYWPQEGSP-RCGKAVQVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.09, ALogP 4.29, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@@H]1C3
InChIKey: JHJKTTGUENMWGB-IHPCNDPISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 440.54, ALogP 2.38, HBA 4, HBD 2, PSA 94.74, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cccc(OC)c4OC)n3)cc1)CC2
InChIKey: DCSAWODQLYGNLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.59, ALogP 3.96, HBA 9, HBD 0, PSA 83.76, QED 0.34
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCCC(=O)O)nn3)cc2)c(=O)n1
InChIKey: TUCMRACQONYSQZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.42, ALogP 1.78, HBA 8, HBD 2, PSA 128.92, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(OCC(=O)O)c(F)c3)cc2)cc1
InChIKey: JFCYUUZZWZWEHY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.55, ALogP 5.12, HBA 4, HBD 1, PSA 83.91, QED 0.47
Compound (SMILES): COC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1ccc2c(/C=C/C(=O)O)cccc21
InChIKey: NEJDEYZFTDRNEU-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Novagen) to prepare a construct for C-terminal fusion of 6× histidine tag. After transformation of Rosetta 2 (DE3) E. coli, the expression of the protein was induced with IPTG. The E. coli was collected and homogenized, followed by the affinity purification of the 6× histidine fusion protein using HisTrap HP columns (GE Healthcare Japan Corp.) and gel filtration purification using Superdex 200 columns (GE Healthcare Japan Corp.) to obtain the IDH1R132H or IDH1R132C protein of interest.IDH1R132H and IDH1R132C each convert 2-oxoglutarate and NADPH to D-2-hydroxyglutarate (2-HG) and NADP+. Therefore, the activity of the IDH1R132H and IDH1R132C enzymes can be measured by detecting NADPH levels.The enzyme inhibitory activity evaluation was carried out as follows: 40 μL each of reaction solutions containing different concentrations of each compound (100 mM Tris-HCl (pH 7.5), 150 mM NaCl, 20 mM MgCl2, 0.5 mg/mL bovine serum albumin, 1 mM reduced glutathione, 40 μM NADPH, 0.5 mM 2-oxoglutarate, 0.5% dimethyl sulfoxide, 50000 to 0.128 nM compound, and 12 nM IDH1R132H or 10 nM IDH1R132C as the enzyme) was added to each well of 384-well plates (Greiner Bio One International GmbH, #781096) and incubated at room temperature. While NADPH-derived fluorescence was occasionally monitored, the reaction was terminated by the addition of 5 μL of 0.5 M EDTA before consumption of NADPH. 5 μL of WST-8 reagent (Dojindo Laboratories, #CK04) was further added and mixed therewith. 15 minutes later, the absorbance at 450 nm was measured using a plate reader (PerkinElmer, Inc., EnVision). The observed absorbance value reflects the amount of residual NADPH. From the absorbance data, the enzyme inhibitory activity of each compound at each concentration was calculated and analyzed using medical statistical analysis software GraphPad Prism to calculate an IC50 value.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.8, ALogP 6.92, HBA 6, HBD 1, PSA 94.56, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)cc1
InChIKey: NIPGOYGQRFFWDB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.59, ALogP 5.53, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2)c(C#N)cc1F
InChIKey: SIOJWNZMLRLFBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 563.66, ALogP 4.04, HBA 8, HBD 1, PSA 125.59, QED 0.44
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: ANMOZAVTGKUKSW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.94, ALogP 6.67, HBA 6, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: YELAWQNBZMBKBU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 379.42, ALogP 2.17, HBA 6, HBD 2, PSA 92.25, QED 0.62
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using as Fluor-de-lys substrate by fluorescence based analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)CC1CCC(F)(F)CC1
InChIKey: RERYPAMHOCZSDZ-DHIUTWEWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.59, ALogP 3.45, HBA 5, HBD 2, PSA 108.47, QED 0.33
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: JUNPJKJZKMOWFU-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 208.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.44, ALogP 2.31, HBA 4, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)[C@@H]1O
InChIKey: BBMYLUZDKNJFQH-TUVUNVSASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Mutant IDH1 R132H Biochemical Assay: mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by luminescent readout.The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions: 50 mM Tris pH 7.5, 100 mM NaCl, 20 mM MgCl2, 0.05% BSA, 0.01% Brij, 1 μM NADPH, and 250 μM α-KG. The IDH1 R132H enzyme was used in a final concentration of 1.5 nM. Test compounds were used in a concentration range between 0.002 and 10 μM. The final DMSO concentration was 2.4%.The reaction was incubated for 30 minutes, then 40 μL of detection mix (0.75 μg/ml Luciferase, 0.02 U/ml Oxidoreductase, 4 μg/mL FMN, 2 μL/ml decanal/ethanol, 50 mM Tris pH 7.5, 0.5% Glycerin, 0.01% Tween-20, 0.05% BSA) was added. Luminescence was measured on a luminescent reader (10 seconds measuring time, 1 second integration period, 30% sensitivity). The decrease in luminescence is proportional to mIDH1 activity. IC50 values are determined by interpolation from plots of relative luminescence versus inhibitor concentration.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 505.54, ALogP 6.05, HBA 6, HBD 3, PSA 96.61, QED 0.36
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)[nH]n1)NO
InChIKey: CLUHPCLJHVVENS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 464.5, ALogP 4.01, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c(C#N)cc1F
InChIKey: WMWPEXJIESMSJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 533.63, ALogP 4.85, HBA 8, HBD 1, PSA 119.11, QED 0.46
Compound (SMILES): CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cn1
InChIKey: GKIHOCVTWSNTKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 314.39, ALogP 4.59, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): CC(C)CN(c1ccc(COc2cccc(CC(=O)O)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: KPLWOPZTEAJFGB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.45, ALogP 6.05, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)/C=C/C(=O)O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: HMVRKRVRWIJCMA-WNBCEXPJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 505.57, ALogP 5.34, HBA 4, HBD 2, PSA 99.6, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2cn(Cc3ccc(Oc4ccccc4)c(O)c3)nn2)c2nonc12
InChIKey: ZNMODSHQFNOZTM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.42, ALogP 3.88, HBA 11, HBD 2, PSA 154.26, QED 0.26
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CSc2ccccc2F)[C@H]1O
InChIKey: OYLLLDOWWGLIFD-CCYJULIYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.15, ALogP 5.85, HBA 8, HBD 3, PSA 96.09, QED 0.23
Compound (SMILES): CC[C@@H](NC(=O)N(CCCCc1ccccc1)Cc1cc(OC)c(C)c(OC)c1)C(=O)O
InChIKey: BIFONIIELOSTJG-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.56, ALogP 4.41, HBA 4, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cc(C)c(N)nc3=O)cc2)nn1
InChIKey: CIHZJKBAQZPNSV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.53, ALogP 2.95, HBA 9, HBD 1, PSA 117.92, QED 0.36
Compound (SMILES): CCOC(=O)CCCCCn1cc(Cn2ccc(N)nc2=O)nn1
InChIKey: RSHHPAAIYBMCCR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 334.38, ALogP 0.59, HBA 9, HBD 1, PSA 117.92, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: MBHVQSBNXFIZRT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.46, ALogP 1.91, HBA 8, HBD 2, PSA 151.46, QED 0.3
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2cnc3ccccc3n2)c1
InChIKey: GYTNAVCPRBXIHQ-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as inhibition of orexin A induced calcium flux preincubated for 15 mins followed by orexin A addition by FLIPR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.49, ALogP 3.28, HBA 7, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): O=C(NCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)c1cc2ccccc2n1Cc1ccccc1
InChIKey: CIONIIWSVPYOSP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 463.47, ALogP 2.06, HBA 6, HBD 3, PSA 117.99, QED 0.36
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C1(C#N)CC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: SECUHANAOOGLGW-QASNXKAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.6, ALogP 6, HBA 4, HBD 1, PSA 86.09, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4c(OC)cccc4OC)n3)cc1)CC2
InChIKey: HGQJTOOVGSMYNQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.59, ALogP 3.96, HBA 9, HBD 0, PSA 83.76, QED 0.34
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3nc(C(=O)NO)co3)c2n1
InChIKey: PTXNQKXVKQYVLN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 308.68, ALogP 0.82, HBA 8, HBD 3, PSA 132.09, QED 0.37
Compound (SMILES): COc1cc(OC)c(F)c(/C=C/c2cnc3c(n2)N(S(=O)(=O)c2cn(CCF)cn2)CC3)c1F
InChIKey: VWSBCWMPDMUMPO-ONEGZZNKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1 (461 to 768 residues) expressed in Escherichia coli BL21 Gold(DE3) cells by spectrophotometer method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 495.48, ALogP 2.86, HBA 8, HBD 0, PSA 99.44, QED 0.47
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)c(C#N)cc1Cl
InChIKey: KTDBNDWKEPUHKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 551.07, ALogP 4.71, HBA 8, HBD 1, PSA 122.35, QED 0.45
Compound (SMILES): CC1CCCOc2nc(c(-c3nnc[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: SLAOGTKMNBBWTL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 422.41, ALogP 0.93, HBA 9, HBD 3, PSA 166.69, QED 0.43
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCC1CCCN1C
InChIKey: PUBZNZTVMOYSIR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 562.65, ALogP 4.32, HBA 10, HBD 1, PSA 128.66, QED 0.3
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(C(C)C)cc1)n2C1CC(C)CC(C)(C)C1
InChIKey: AXRFMMNYIXZSHM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant heterodimer in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.6, ALogP 7.08, HBA 5, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): COc1nc2c(cc1C(=O)Nc1cccc(-c3cnn(C)c3)n1)CC(C)(C)O2
InChIKey: WWERQIYIOYWEDH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): COCCN(CCOC)C(=O)[C@]12C[C@H]1[C@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@@H](O)[C@H]2O
InChIKey: JUMLBXJGBLLWEQ-VRWJJGQISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 535.05, ALogP 1.48, HBA 10, HBD 3, PSA 134.86, QED 0.35
Compound (SMILES): CC(C)C[C@@H]([C@H](O)CCCC[C@@H](C)C[C@H](C)C[C@@H](C)CO)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DSQTVHMCVJSBMV-WNPNAGJESA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 438.65, ALogP 5.4, HBA 5, HBD 5, PSA 101.15, QED 0.24
Compound (SMILES): Cc1ccccc1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: YHAWXRMDNGDHND-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.54, ALogP 4.18, HBA 6, HBD 4, PSA 124.93, QED 0.16
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3cc(C(F)(F)F)ccc3nc2c1C
InChIKey: BOASFQTYPWYKQS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.46, ALogP 6.83, HBA 3, HBD 1, PSA 28.16, QED 0.38
Compound (SMILES): CCOc1nc2c(cc1C(=O)Nc1cnn3cccnc13)CC(C)(C)O2
InChIKey: ZKAQVQQJFLIWTJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.38, ALogP 2.49, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): O=C(CC1CCC(F)(F)CC1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: UQCAREHIEYNIJH-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.55, ALogP 2.33, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC(F)F)OC(C)(C)C4)n2)cn1
InChIKey: NYUUSFKLFGIKMN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.4, ALogP 3.44, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)CC2)cc1
InChIKey: KQLLCABSQYGITI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 132.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 563.43, ALogP 1.22, HBA 7, HBD 4, PSA 163.06, QED 0.39