lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(=O)cc(-c3cccc(Br)c3)[nH]c2c2c(OC)cccc12
InChIKey: PTIABZFIOSVMTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using 7-Ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 587.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.27, ALogP 5.13, HBA 3, HBD 1, PSA 51.32, QED 0.48
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cncs4)nc(NCc4ccccn4)c23)cc1
InChIKey: PWBWOYXKXHHDGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 395.49, ALogP 5.43, HBA 6, HBD 1, PSA 63.59, QED 0.43
Compound (SMILES): CN(Cc1ccc2ccccc2c1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: CCDXJPISMIUJCN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.46, ALogP 5.48, HBA 4, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(=O)Nc1ccccc1
InChIKey: NJQNSYVWLLQRGO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 3.19, HBA 5, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): COc1cnc2c(ncc3[nH]c(=O)n(Cc4ccccc4)c32)c1-c1c(C)noc1C
InChIKey: JWWFNZBMXWOEAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 (1 to 477 residues) (unknown origin) after 1 hr by Alexa fluor 488-conjugated probe based fluorescence anisotropy
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 98.83, QED 0.49
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)c(F)c2c1NC1CCOCC1
InChIKey: GSQOKOLEAZWSAN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.4, ALogP 3.13, HBA 5, HBD 2, PSA 90.13, QED 0.74
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)C(NC(=O)C(c1c(C(=O)O)[nH]c3cc(Cl)ccc13)N(C=O)Cc1ccc(OCc3ccccc3Br)cc1)C2
InChIKey: OMUYGOGGWRFGKD-CAIWFWNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 707.07, ALogP 7.89, HBA 4, HBD 3, PSA 111.73, QED 0.14
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ncoc2C2CC2)c1
InChIKey: YYWIRKIDSGZWOJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 464.47, ALogP 5, HBA 6, HBD 1, PSA 91.39, QED 0.55
Compound (SMILES): CCCCSC1C[C@H]2C(C)(C)CCC[C@]2(C(=O)OC)c2c1cc(C(C)C)c(O)c2O
InChIKey: ZGXATVQQSWVMBR-HXTXIVFLSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.64, ALogP 6.44, HBA 5, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): [O-][S@@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(F)cc1
InChIKey: AXENRPOALXGSFW-VGSWGCGISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.44, ALogP 4.32, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(C)(=O)=O)C4)cc3n2)cc1Cl
InChIKey: GXMUTUMBACMKFO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 450.95, ALogP 2.8, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2cc(C)ccc12
InChIKey: ZJZPPYKGEHXILI-QFIPXVFZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.5, ALogP 4.57, HBA 3, HBD 1, PSA 54.56, QED 0.6
Compound (SMILES): COc1ccccc1CCCC(=O)NCCNC(=O)CCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: AWAWTXAIDXZJMM-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 513.68, ALogP 3.01, HBA 6, HBD 4, PSA 108.92, QED 0.23
Compound (SMILES): O=S(=O)(NCCNCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: YSWJSANMOPLFSY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.58, ALogP 3.8, HBA 5, HBD 2, PSA 83.98, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2cc(F)cc(F)c2)CC1
InChIKey: NYIVZAOAOSABAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 558.48, ALogP 7.91, HBA 4, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): CC1(NC(=O)NC2CCCCC2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LSEJZHGBBKQLDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.55, ALogP 6.78, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: RLTGDWZFYHVROL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(N4CCC(F)(F)CC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: APMHRXFENLBBRL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 450.49, ALogP 4.91, HBA 5, HBD 1, PSA 62.63, QED 0.48
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIKey: LLNGAMFFBFKOHI-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.55, ALogP 5.45, HBA 6, HBD 2, PSA 93.37, QED 0.45
Compound (SMILES): O=C(O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIKey: QTJAYHDQWCPUTJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.5, ALogP 5.03, HBA 6, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Br)cc1)CC2
InChIKey: GRECUXAXQKQERX-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 722.47, ALogP 7.96, HBA 5, HBD 0, PSA 60.47, QED 0.2
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccncc1
InChIKey: OLWVYKFXHCETPJ-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.38, ALogP 3.91, HBA 4, HBD 1, PSA 76.49, QED 0.37
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: XHJAGCFBPKQPDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.7, ALogP 4.44, HBA 7, HBD 2, PSA 99.15, QED 0.36
Compound (SMILES): CN1CCCC1c1cn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: JTPYEZDXQILRLC-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.43, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): c1cc2c(cc1-c1cnn3ccc(NCC4CCNCC4)nc13)OCO2
InChIKey: ODGAECBTXLDUGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 2.54, HBA 7, HBD 2, PSA 72.71, QED 0.75
Compound (SMILES): C=C[C@H]1CN2CC[C@]3(O[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC)C(=O)Nc1ccccc13
InChIKey: OQRUPJFPATYERI-BRSGZFOASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 2.41, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3ccc(Cl)cc3Cl)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: QOCGMLDLHUQODU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.26, ALogP 3.6, HBA 7, HBD 2, PSA 122.99, QED 0.45
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ncccc2[nH]1
InChIKey: WLUKELLHQLOGSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 295.39, ALogP 3.26, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cn1ccnc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: GSAFLXNTSBLDKH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.49, ALogP 2.02, HBA 7, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)c(Cl)c5)cc4)c12)CCC3
InChIKey: NSKKXZMZCDOCNN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.35, ALogP 4.98, HBA 5, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1C1CCCCC1
InChIKey: NWBAYSZRNWNCJO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.49, ALogP 4.05, HBA 7, HBD 1, PSA 92.59, QED 0.52
Compound (SMILES): O=C(O)COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1F
InChIKey: IVAWXSZFQJYQKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.39, HBA 6, HBD 1, PSA 81.54, QED 0.7
Compound (SMILES): O=C(O)Cc1cccc(-c2ccc(OCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)c1
InChIKey: RUSJJXISDNBKTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 563.51, ALogP 6.05, HBA 6, HBD 1, PSA 86.35, QED 0.23
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1
InChIKey: LHORRWNZWXDXQU-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.43, ALogP 5.12, HBA 3, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): CCn1cnc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCF)c3c2)n1
InChIKey: PYKYLRDFSBQHRR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 484.54, ALogP 4.15, HBA 7, HBD 2, PSA 97.86, QED 0.34
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)c3ccccc3-n3cnnn3)cc12
InChIKey: STPYXVZJJSLSLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 320.32, ALogP 1.37, HBA 7, HBD 3, PSA 127.4, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: XGMSTZKVRMBBPN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 506.58, ALogP 5.08, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nnc(-c4cccc(Cl)c4)[nH]3)ccc21
InChIKey: JQNCDMLTSUFOOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 475.01, ALogP 6.51, HBA 3, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCC1
InChIKey: ODALLMIFEUAEME-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.68, ALogP 5.61, HBA 6, HBD 1, PSA 82.61, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: VSXDBVKGWRZKPN-WFGJKAKNSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.5, ALogP 1.93, HBA 6, HBD 2, PSA 118.28, QED 0.66
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3(F)CC3)c3cc(CO)ccc23)c1
InChIKey: LMJNJQPTNLTYHW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 2, PSA 51.18, QED 0.68
Compound (SMILES): CN[C@@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIKey: QLADGTZEZPLMIQ-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain acetylcholinesterase by Ellman's method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): CNS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1
InChIKey: XFTURJVDIXGAKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.41, ALogP 3.41, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1C(F)(F)F
InChIKey: GVGRKZVVGBTGHS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 5059 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.5, ALogP 3.88, HBA 6, HBD 3, PSA 95.59, QED 0.24
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccccc3)nc21
InChIKey: TVYMLJWCESPWJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.43, ALogP 5.18, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(Nc2cc(C)cc(C)c2)OCC1=O
InChIKey: SVFVSJKNRWQOPN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 275.3, ALogP 2.09, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC(N)CC3)cc21
InChIKey: PXRQFEMOBSHEIC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.57, ALogP 3.9, HBA 5, HBD 2, PSA 84.38, QED 0.48
Compound (SMILES): Fc1ccc(C(CN2CCN(c3cnccn3)CC2)NCc2cccs2)cc1
InChIKey: RYEHLSSLBFAZNZ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.52, ALogP 3.33, HBA 6, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): CC(C)Nc1cc(N)nc(-c2ccccn2)n1
InChIKey: AHDHCVGTBJOGOB-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 229.29, ALogP 1.94, HBA 5, HBD 2, PSA 76.72, QED 0.84
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
InChIKey: IMQPHOQRHBIWQQ-LJQANCHMSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.52, ALogP 3.88, HBA 6, HBD 0, PSA 61.68, QED 0.56
Compound (SMILES): c1ccc2oc(-c3ccc(CN4CCOCC4)cc3)nc2c1
InChIKey: NJWJTGLHDHYIFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 3.33, HBA 4, HBD 0, PSA 38.5, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: YZIQRELFLDIWSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.02, ALogP 4.72, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccccc1C(=N)N
InChIKey: KCCODAUAHZEHFK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 411.48, ALogP 3.88, HBA 5, HBD 3, PSA 114.5, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CNCCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UTXDPENWIJTCBR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 488.79, ALogP 8.16, HBA 3, HBD 2, PSA 24.06, QED 0.33
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3cccc4[nH]ncc34)nn2)C1
InChIKey: CKHPQHLGQDSEQF-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 365.37, ALogP 2.24, HBA 6, HBD 2, PSA 110.59, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: MKHUGLYTGSIIHJ-AREMUKBSSA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 510.98, ALogP 4.88, HBA 5, HBD 1, PSA 92.26, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: HJAOIWPAMTUCCP-GWVAFBSZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 assessed as reduction in enzyme activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.75, ALogP 8.24, HBA 5, HBD 1, PSA 83.91, QED 0.1
Compound (SMILES): COc1ncc(CC2CCOCC2)c2c1C[C@]1(c3ccc(F)cc3F)N=C(N)SC[C@@H]1C2
InChIKey: HOIGPFAVELSPMQ-FYSMJZIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate measured at 30 mins interval for 120 mins during 450 mins incubation period by FRET assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.56, ALogP 4.01, HBA 6, HBD 1, PSA 69.73, QED 0.75
Compound (SMILES): NC(=S)c1cccc(-n2cccc2)c1
InChIKey: LKZUYCBQOPNMNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Binding affinity to ASH1L SET domain (2069 to 2288 residues) (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 202.28, ALogP 2.11, HBA 2, HBD 1, PSA 30.95, QED 0.76
Compound (SMILES): CC(C)c1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: FQFYXLCHFZGZPM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 273.29, ALogP 2.57, HBA 3, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)C(F)(F)COC(C)=O)cc21
InChIKey: CMRBXDVXCFVXAS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.51, ALogP 4.57, HBA 6, HBD 2, PSA 84.58, QED 0.36
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPYCJADXSLKPNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 3.07, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: BZEFQFHWSFQWKY-VVYXQXLMSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.12, ALogP -2.22, HBA 9, HBD 7, PSA 238.97, QED 0.2
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2ccc(-c3ccn[nH]3)cn2)C1
InChIKey: XWZZQGSFSWUAQX-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.32, ALogP 1.7, HBA 5, HBD 2, PSA 97.7, QED 0.84
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1-n1cc(CNCc2cn(-c3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: VBSMKEQICRNWJO-UIOOFZCWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.73, ALogP 1.61, HBA 13, HBD 5, PSA 156.43, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: BRPQEBINRWIUOF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 490.97, ALogP 2.33, HBA 8, HBD 1, PSA 116.75, QED 0.5
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)cnc5[nH]4)cn3)cn2)CC1
InChIKey: UNWXUCUCEFLFIK-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 497.48, ALogP 5.51, HBA 6, HBD 2, PSA 113.88, QED 0.36
Compound (SMILES): Cc1c(C(=O)N2CCC(c3noc(C(F)(F)F)n3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: OSFYKARRZMRFHT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.42, ALogP 2.17, HBA 8, HBD 1, PSA 122.8, QED 0.63
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)OC[C@H](CO)NC4=O)c2)cc1
InChIKey: ITXZWCXXSSFGNP-SFHVURJKSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.57, ALogP 2.26, HBA 7, HBD 3, PSA 134.85, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: MUEIBUHFCMKAMK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.75, ALogP 3.41, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc(C2CC2)nc1
InChIKey: QCEGDJYFMIKMES-LJQANCHMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.83, QED 0.66
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEUBYUDIYWBPI-WJGVLMFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 770.88, ALogP 1.89, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIKey: ILSQZDCVJPCWKM-GOSISDBHSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.49, ALogP 2.47, HBA 8, HBD 2, PSA 94.73, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: KIZYJCJRGQJEDS-NIJLKUOMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 547.74, ALogP 3.23, HBA 5, HBD 3, PSA 107.77, QED 0.4
Compound (SMILES): CCCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: WZJWUFBHESGOMB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 527.53, ALogP 6.54, HBA 6, HBD 3, PSA 109, QED 0.21
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)Cc1cc(CP(=O)(O)c3ccccc3)cc(c1O)C2)c1ccccc1
InChIKey: FKZLCLJKGFLTTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of recombinant human N-terminal GST-tagged MEG2 catalytic domain (285 to 593 residues) expressed in Escherichia coli using p-nitrophenol as substrate preincubated with substrate for 5 mins followed by enzyme addition
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1040.92
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1
InChIKey: FDTLPRMIVMUNSD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 587.54, ALogP 7.08, HBA 4, HBD 1, PSA 66.48, QED 0.25
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: TYGGCMYBIPLBQD-RTBURBONSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.53, ALogP 2.98, HBA 7, HBD 5, PSA 169.41, QED 0.09
Compound (SMILES): COc1cc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)cc(OC)c1
InChIKey: XSXAVZJQGIZHKP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 354.41, ALogP 1.9, HBA 6, HBD 2, PSA 75.72, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WBFBQDAAAKLBHB-ONJFZGEYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Bz-FVR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3395.94
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Sc2cccc(C)c2)c(Cl)c1
InChIKey: QVFAODGDCYHYFO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.98, ALogP 4.56, HBA 6, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1cccc(C(F)(F)F)n1
InChIKey: HUOXIXBCBFNFKF-VOIUYBSRSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 505.56, ALogP 6.37, HBA 6, HBD 3, PSA 95.34, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
InChIKey: AZXDDHMJCUGKIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.51, ALogP 2.09, HBA 6, HBD 3, PSA 127.07, QED 0.68
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(N(C)Cc3ccc(F)cc3)cc2)cc1
InChIKey: NOABCFYISQQXOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.52, ALogP 7.11, HBA 4, HBD 0, PSA 42.68, QED 0.24
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CC(C)CC(C)C2)cc1
InChIKey: XTWSHHZAQQBXPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 317.52, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cc1cccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)c1
InChIKey: JRBXCSMDVFTPJP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): COc1cc(OC)cc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: JVKONPCILKIMNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VJJRSIFBYURWHV-HMOBUCLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor-1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.48, ALogP 2.56, HBA 7, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2cncc(Cl)c2)cc1
InChIKey: ATCYWHKQRVKLQJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 232.67, ALogP 2.5, HBA 2, HBD 1, PSA 55.98, QED 0.87
Compound (SMILES): CS(=O)(=O)CCSc1ncccc1C(=O)Sc1ccc(Cl)cc1Cl
InChIKey: HQSVVUZNLSRPKQ-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 422.38, ALogP 4.46, HBA 6, HBD 0, PSA 64.1, QED 0.64
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)C/C=C/[C@H](C)OC2=O
InChIKey: BYYOHNRGQACTPJ-UQQNWEAYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 398.41, ALogP 2.54, HBA 7, HBD 3, PSA 113.29, QED 0.5
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(CC)CC1
InChIKey: IBUKZWFJDDXRON-HBPSFDQZSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 578.81, ALogP 3.9, HBA 9, HBD 4, PSA 122.88, QED 0.35
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@@H](O)CC1
InChIKey: YGACXVRLDHEXKY-IUPKNAOTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92