lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NCCc1ccc(OCc2ccccc2F)cc1
InChIKey: HSVWDBTUTOIHTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CSc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIKey: AGPHAHMFQBJNBN-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 431.56, ALogP 4.73, HBA 6, HBD 1, PSA 68.01, QED 0.37
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4ccncc34)nn2C2CCOCC2)C1
InChIKey: HWMVZUDOEQIIJA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.46, ALogP 3.35, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: WKPQWBXZTFKHSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3[nH]ccc23)CC1
InChIKey: XPRDPHHMAGRJOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.53, ALogP 1.41, HBA 6, HBD 1, PSA 113.4, QED 0.79
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c2)OCC3)c1
InChIKey: XFPKERWWEYLRRI-QFIPXVFZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR method
Measurement: Kd = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 614.75, ALogP 2.66, HBA 8, HBD 6, PSA 186.94, QED 0.1
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC
InChIKey: IIUYCUAFSQXIAZ-XNCNABBASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.61, ALogP 1.6, HBA 9, HBD 3, PSA 147.43, QED 0.29
Compound (SMILES): COCCCN1CCC(c2nnc(-c3cccn4cc(C(C)C)nc34)o2)CC1
InChIKey: DPXCBIGRLKRPPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.5, ALogP 3.72, HBA 7, HBD 0, PSA 68.69, QED 0.58
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H]1F
InChIKey: CSIHGUASFUOSOH-DDFXLWFNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.25, ALogP 2.53, HBA 8, HBD 2, PSA 108.31, QED 0.6
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: ODFSNABUETZLTN-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.52, ALogP 2.28, HBA 9, HBD 2, PSA 105.79, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3ccc(Cl)nn3)c(=O)oc2c1
InChIKey: WFDDLQJKGFOSDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 288.69, ALogP 2.91, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3-n3nnc(-c4ccc(C(F)(F)F)cc4)n3)n2)cc1
InChIKey: LKWHCLOWHUAHKD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.41, ALogP 4, HBA 9, HBD 0, PSA 96.43, QED 0.39
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)c(F)c3)n2)cc1
InChIKey: CIDJQFWRYYESJZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 377.42, ALogP 3.19, HBA 5, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: IVZNWJUHDBLKKT-UAABGXCFSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.66, ALogP 5.95, HBA 8, HBD 4, PSA 135.52, QED 0.17
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(Cc3ccccc3)cc2)SC1=S
InChIKey: YKVXJQXEIKAVJJ-LGMDPLHJSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.49, ALogP 3.95, HBA 4, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): COc1ccc(C(F)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: VCKISDCZVCBQOM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.42, ALogP 4.79, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C(C)(C)S(C)(=O)=O)n1
InChIKey: PGYVMEMTDZQPKR-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.49, ALogP 2.64, HBA 8, HBD 1, PSA 111.3, QED 0.74
Compound (SMILES): COC(=O)c1ccc(F)c(OCCCc2c(C)n[nH]c2C)c1
InChIKey: YETRJHDLKRPHGN-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to transthyretin (unknown origin) by ITC method
Measurement: Kd = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 306.34, ALogP 2.96, HBA 4, HBD 1, PSA 64.21, QED 0.66
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human partial length FLT3 D835Y mutant (Q580 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): O=C1CN(c2ccncc2)CCN1CCCCCOc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: WGPLSDSSBXSPAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 449.98, ALogP 5.3, HBA 4, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)c1
InChIKey: ZKPHEJNFSKQXMA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 442.52, ALogP 3.39, HBA 7, HBD 4, PSA 128.18, QED 0.33
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ncsc2n1
InChIKey: WPPOSOGWMNQIDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.45, ALogP 2.11, HBA 7, HBD 2, PSA 104.03, QED 0.55
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: IGRALYNTFKUOGA-WNVOBMFASA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.67, ALogP 4.27, HBA 7, HBD 6, PSA 131.43, QED 0.23
Compound (SMILES): O=C1OC[C@H]2O[C@@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: RLEJPWBVZMBEOX-XWSAIMBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 738.61, ALogP 1.74, HBA 18, HBD 11, PSA 310.66, QED 0.08
Compound (SMILES): O=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HGCGAOORAMFLTO-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.38, ALogP 1.84, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccc(F)c2)n1)c1ccccn1
InChIKey: DLTUUIVKEVBNCF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.36, ALogP 2.42, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): CCSc1ncc2c(=O)oc(-c3ccccc3F)nc2n1
InChIKey: WHVYNHOIUDTTTK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.32, ALogP 2.9, HBA 6, HBD 0, PSA 68.88, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)N2Cc3cc(NC(=O)c4ccccc4)ccc3CC2=O)c1
InChIKey: OTUPYIRPZHVJBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.02621 nM (pChEMBL 10.579999923706055)
Descriptors: MW 384.44, ALogP 3.97, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: BBOKDZZDGUYZLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.66, ALogP 6.14, HBA 5, HBD 2, PSA 86.8, QED 0.28
Compound (SMILES): COc1cccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)c1
InChIKey: BGTVGYWDKJYKAS-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.45, ALogP 3.56, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1)OCC
InChIKey: BROWGAZWDNMWEM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assessed as reduction in autophosphorylation after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 503.93, ALogP 5.74, HBA 8, HBD 3, PSA 114.47, QED 0.28
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc21
InChIKey: XLAJOFMNIRMJBW-SMDDNHRTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 327.39, ALogP 1.46, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey: OWHVQGGLXPNNBI-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.48, ALogP 4, HBA 5, HBD 2, PSA 89.01, QED 0.47
Compound (SMILES): Cl.NCCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: CWDVYHCAXDSYCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.3, ALogP 2.91, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(N4CCCCC4)cc3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: NYHCEANLBJQZFM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.75, ALogP 8.9, HBA 5, HBD 0, PSA 47.36, QED 0.13
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(C3=CCOCC3)ccc2N1C(C)=O
InChIKey: GCSCACLBOGUWRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.5, ALogP 4.64, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1
InChIKey: JTNVMWODLKHBAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 480.57, ALogP 2.28, HBA 7, HBD 0, PSA 84.44, QED 0.66
Compound (SMILES): O=C([C@@H]1CC(F)(F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: SBSNCDCBUSICSF-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.36, ALogP 5.22, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCCCc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: JSJXCWGBAFUFOP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.44, ALogP 5.01, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCC1N=C(c2ccccc2)c2cc(N)ccc2NC1=S
InChIKey: BVPXVGZQIVYWCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.41, ALogP 3.64, HBA 3, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: DNGLPAVFEOLFIO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.53, ALogP 4, HBA 9, HBD 2, PSA 118.99, QED 0.41
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c2CCN(C(C)=O)C3)C1
InChIKey: GMBJUSAQENNGCY-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Assay: Measurements were performed in a reaction volume of 15 μL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 μM peptide substrate were incubated in a reaction buffer compose of Hepes 50 mM (pH7.0), NaN3 0.02%, BSA 0.01%, Orthocanadate 0.1 mM. After one hour, the kinase reaction was quenched by the addition of Eμ-labeled antibody and XL-665 in 1ÃDetection buffer containing 60 mM EDTA (Cisbio), and the mixture was allowed to incubate for one hour. The HTRF signal was measured on a multimode plate reader (EnVisionÂ® Multilabel Reader, Perkin Elmer) with an excitation wavelength (λEx) of 330 nm and detection wavelengths (λEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity as measured at various concentrations of compound, Negative control reactions were performed in the absence of inhibitor in two replicates and eight no enzyme controls.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 504.56, ALogP 4.35, HBA 6, HBD 0, PSA 76.9, QED 0.47
Compound (SMILES): O=C(NCc1ccc(N2CCC(F)(F)C2)nc1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: UFPKGRZJBZMOLS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): O=C(O)CCCCc1cc2cc(C(=O)Nc3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: ZUQZEPIKUSCYHR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 566.59, ALogP 5.44, HBA 7, HBD 2, PSA 127.32, QED 0.23
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: LFSBCBBSWOKDJZ-SXGWCWSVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 417.87, ALogP 4.87, HBA 5, HBD 1, PSA 83.91, QED 0.7
Compound (SMILES): CCc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(C)=O)C3)cc2)c2ccccc2n1
InChIKey: KSACAACEFMKHQW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.59, ALogP 2.15, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CSc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: XTNHHVSNMDCACY-LJLRIERRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 528.07, ALogP 5.79, HBA 6, HBD 2, PSA 85.08, QED 0.38
Compound (SMILES): COc1cccc2cc(C(=O)NCNC(=O)[C@H](Cc3ccccc3)CN(O)C=O)oc12
InChIKey: SEQGTCONQYABAU-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.44, ALogP 1.95, HBA 6, HBD 3, PSA 121.11, QED 0.2
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCNCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: UDNZUSOIHRDHTK-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.63, ALogP 2.65, HBA 7, HBD 3, PSA 110.85, QED 0.18
Compound (SMILES): CN1CCN(c2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4cccnc4)c3n2)CC1
InChIKey: NHQXCXVCBFIXOU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.52, ALogP 2.45, HBA 9, HBD 2, PSA 103.68, QED 0.43
Compound (SMILES): Cc1ccc(C)n1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: JEVTVEZZGINPQX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.47, ALogP 3.53, HBA 5, HBD 1, PSA 85.6, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(C(=O)NCCc1ccccc1)C2
InChIKey: HWXMVNJHAQBMGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 16.84 nM (pChEMBL 7.769999980926514)
Descriptors: MW 345.45, ALogP 3.28, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): COc1nc2ccc(C(N)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: ZSUTWDBYCLBLLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 569.5, ALogP 6.31, HBA 7, HBD 1, PSA 83.78, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2ccoc2)c1
InChIKey: DZQSLFYXCUTPIJ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 9.8 nM human tPA substrate addition for 15 mins using 67 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.75, ALogP 4.55, HBA 3, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(NCCOC)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIKey: INEJCFWLGXNWSN-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 507.66, ALogP 4.04, HBA 9, HBD 2, PSA 96.68, QED 0.28
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2cccc(O)c2)c1
InChIKey: PFIPXQGROSPOOK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.52, ALogP 3.98, HBA 5, HBD 2, PSA 71.03, QED 0.5
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NC3CCCCC3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: HIJAFBPWXWHMOA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 474.39, ALogP 5.78, HBA 5, HBD 3, PSA 91.93, QED 0.45
Compound (SMILES): Cn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)n1
InChIKey: MZRBZVXBTQWGTK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 582.17, ALogP 4.98, HBA 7, HBD 1, PSA 87.54, QED 0.42
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: PXTIXWMAPRZGGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.51, ALogP 2.79, HBA 5, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): N[C@H]1CCN(c2cc3c(cc2F)n2ncnc2c(=O)n3C2CC2)C1
InChIKey: RHHCTNLLLQCYIV-VIFPVBQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated midazolam metabolism in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.35, ALogP 1.06, HBA 7, HBD 1, PSA 81.45, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: JTINFDLICSLUSD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.43, ALogP 4.05, HBA 5, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1
InChIKey: WWTFYOIDRQEIOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2CC2COC2)c1=O
InChIKey: ZFBVAHZZAFBWQT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.51, ALogP 3.97, HBA 7, HBD 0, PSA 61.94, QED 0.34
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: ZZJLMZYUGLJBSO-LAEOZQHASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 287.12
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2n1Cc1ccccc1
InChIKey: RQVJAUJHHNVDJO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 60780 nM (pChEMBL 4.21999979019165)
Descriptors: MW 479.62, ALogP 7.09, HBA 4, HBD 0, PSA 48.3, QED 0.4
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: GXTGZRUTVFCLBS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.57, ALogP 0.66, HBA 12, HBD 1, PSA 144.83, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc(Br)c4)cc3)ccc12.[Br-]
InChIKey: PDVFIUQVUQYIGU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: REDPYCFFIGRFPJ-BNCXHCIVSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1319.72
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1C[C@@]1(CN1CCCCC1)c1ccccc1
InChIKey: ZLANTORQKUZGNV-YVBSTKITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 444.66, ALogP 5.36, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIKey: AZLAULHUEAUCSF-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 428.5, ALogP 3.1, HBA 7, HBD 4, PSA 122.96, QED 0.49
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)c2)c(C)c1
InChIKey: KKLBOCFYERTJKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.57, ALogP 5.19, HBA 5, HBD 1, PSA 89.9, QED 0.49
Compound (SMILES): COc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: UAVXACXXGINWLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: BQZBMSPPQGJXIJ-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.49, ALogP 4.4, HBA 4, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): Cl.O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIKey: BFFOLNHIOHDXQT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Cc1c(C(CCCC(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(-c3ccccc3)n(C)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: AZAVOXXFRFPNDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 817.01, ALogP 7.01, HBA 12, HBD 0, PSA 107.72, QED 0.13
Compound (SMILES): CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIKey: RDYHYAYRBILGMK-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of His tagged Escherichia coli ATCC 25922 DNA gyrase A SD-LY mutant expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in enzyme-mediated supercoiling of relaxed plasmid DNA pNO1 after 30 mins in presence of biotinylated TFO1 by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.43, ALogP 2.54, HBA 5, HBD 4, PSA 107.35, QED 0.56
Compound (SMILES): COc1ccccc1C1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: TWHPNYFELJDTTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.48, ALogP 2.97, HBA 7, HBD 1, PSA 92.14, QED 0.47
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCCC
InChIKey: JZEKLPLXPWAQPT-NBRJUAPRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.57, ALogP 6.13, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)CC2)N1CCN(C(=O)C2CC2)CC1
InChIKey: ZASQGHBAOUULCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.53, ALogP 3.45, HBA 4, HBD 0, PSA 56.75, QED 0.74
Compound (SMILES): CNc1ccc2c(c1)C(NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: ZBQKMYZRBNKIGW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.43, ALogP 2.89, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: MSMRGHNSJWZSIL-RPXHOIECSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 30520 nM (pChEMBL 4.510000228881836)
Descriptors: MW 855.09, ALogP 0.87, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)NCC(=O)Nc1cnn(-c2ccccc2)c1C
InChIKey: PYFXNQUXFJPWRU-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.47, ALogP 3.27, HBA 4, HBD 3, PSA 91.81, QED 0.46
Compound (SMILES): CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: LYYFIIIMQLYSPV-PCYHVKPNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 740.75, ALogP 2.28, HBA 10, HBD 6, PSA 160.28, QED 0.15
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCOCc2ccccc2)n1
InChIKey: ZSDTULCLIFGBRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): Cn1cc(C(=O)Nc2cccc(C(=O)O)c2)ccc1=O
InChIKey: BLNCOMMFECMGRC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.26, ALogP 1.34, HBA 4, HBD 2, PSA 88.4, QED 0.88
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cc(F)ccc2-c2ccc(C)cc2)cc1)C(=O)O
InChIKey: LPGBXHWIQNZEJB-KLTYLHELSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 75900 nM (pChEMBL 4.119999885559082)
Descriptors: MW 364.42, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: DCYOVQYUBPIQLF-GIICLEHTSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cells incubated for 6 to 8 hrs by fluorescence microscopy relative to untreated control
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.73, ALogP 7.45, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: FLXNYPCDBXLLFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 341.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 522.45, ALogP 4.9, HBA 5, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: HRZCTRGNLVWTGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 529.67, ALogP 4.02, HBA 8, HBD 1, PSA 115.2, QED 0.36
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIKey: ZWFXQRZRIJWDDF-OAHLLOKOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.45, ALogP 2.29, HBA 6, HBD 3, PSA 121.11, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1c(/N=N/c2cccc(=O)c(O)c2)cccc1[N+](=O)[O-]
InChIKey: SAPDFDAXGHMPSW-FOCLMDBBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 285.26, ALogP 3.38, HBA 6, HBD 1, PSA 105.16, QED 0.53
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(CCOCCO)CC1
InChIKey: QJVPRSLCAPUGLG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 520.7, ALogP 1.58, HBA 9, HBD 3, PSA 96.28, QED 0.24
Compound (SMILES): Cc1ccccc1C1CN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIKey: DQSXWFXXXZOVAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: KFBAFQHSDVTTOZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.51, ALogP 2.83, HBA 6, HBD 3, PSA 117.62, QED 0.38
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(C2=CCNCC2)cc1
InChIKey: NVFFMKJRLRCNIU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 477.63, ALogP 4.75, HBA 6, HBD 3, PSA 72.37, QED 0.3
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1
InChIKey: HGOHDFROFYUEBK-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.59, ALogP 7.34, HBA 5, HBD 1, PSA 63.69, QED 0.22