lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccncc4)cc3)c2c1
InChIKey: JUGPLHHOVRZBPQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JYOOEVFJWLBLKF-HOTGVXAUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 assessed as inhibition constant incubated for 15 mins by competition fluorescence polarization assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 423.51, ALogP 2.39, HBA 7, HBD 3, PSA 94.2, QED 0.43
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC(F)(F)F)CC1
InChIKey: RHKPPVHTMFAZBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2
InChIKey: VQXZAOBOELQXPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 451.54, ALogP 3.94, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: XIVYJTCFSYEQHS-JMAPMMMHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 770.97, ALogP 2.48, HBA 8, HBD 6, PSA 192.19, QED 0.1
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: VHWKTGZGQBBYAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.34, ALogP 3.99, HBA 5, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: PRFKZZKBOMGITD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)CC(F)C4)ccc1F
InChIKey: GVIJWCPOWPTBEM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.41, ALogP 2.34, HBA 4, HBD 1, PSA 70.47, QED 0.81
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl
InChIKey: NASZVFZPSYLRIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.76, ALogP 3.11, HBA 5, HBD 1, PSA 83.6, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(C(Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIKey: AMHUBFWCCMLLCJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) by FISH assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.65, ALogP 4.07, HBA 7, HBD 3, PSA 101.14, QED 0.29
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: CNQCYQXBCOTDAQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 908.46, ALogP 5.08, HBA 14, HBD 6, PSA 219.33, QED 0.05
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)N1CCN(c2ccccc2Cl)CC1
InChIKey: BUHZHROFYGGTNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium accumulation preincubated with compound followed by capsaicin addition and measured at 180 sec by fluorescence based microplate reader analysis relative to control
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 355.83, ALogP 3.57, HBA 3, HBD 2, PSA 64.26, QED 0.74
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(C)c(-c3ccccc3)c(C)c2)[C@H]1NC(C)=O
InChIKey: JCROFBMPFPGNIO-ZRRKCSAHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.63, ALogP 4.92, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CCOC(=O)[C@@H]1CCCN1CC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: ZUMVIVDTGQWDNG-SFHVURJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.59, ALogP 2.53, HBA 9, HBD 2, PSA 119.09, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: FJQCNFJINBOEFR-ZYCYQRPVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 3839.32
Compound (SMILES): CNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ANFYGBIYXQAXBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.4, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Oc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ACLGRUHBHYSZNM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 604.1, ALogP 6.83, HBA 7, HBD 2, PSA 83.92, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CCC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: RPORJXUOCPWXIH-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.51, ALogP 4.14, HBA 5, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): CCCCN(CCc1c[nH]c2ccc(OC(=O)N(C)C)cc12)CCC1CCCCCC1
InChIKey: VCWDFTWDXGSMGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 427.63, ALogP 6.23, HBA 3, HBD 1, PSA 48.57, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: KDGVXVFAKARKMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.54, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: NJFZSFILXMRKRL-VGIVHPTCSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.37, ALogP -0.58, HBA 11, HBD 5, PSA 171.88, QED 0.18
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CC[C@H](O)C2)c1
InChIKey: JNTRZIMHSGJVGO-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.63, ALogP 4.97, HBA 6, HBD 1, PSA 89.69, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: MRIKKSSTVCDDDZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK-1 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 344.41, ALogP 4.75, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(OC(F)F)cc1
InChIKey: IHILVBDWNLNJSG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 596.03, ALogP 5.34, HBA 9, HBD 1, PSA 98.55, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5CC5)CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: ADFZKKWKESWUFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) by ELISA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.94, ALogP 3.79, HBA 6, HBD 3, PSA 132.64, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3cccc4ccccc34)CC2)ccn1
InChIKey: MMIABLSMKGWQKD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (1563 to 1878 residues) expressed in Escherichia coli Rosetta (DE3) using Ub-Rhodamine110Gly as substrate preincubated for 10 mins followed by substrate addition for 12 mins by enzymatic method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.53, ALogP 4.33, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)cc4)cn3)cc2)c1
InChIKey: HPJLQUVYLPKVEH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.51, ALogP 2.87, HBA 6, HBD 2, PSA 90.76, QED 0.46
Compound (SMILES): C#Cc1ccccn1
InChIKey: NHUBNHMFXQNNMV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 103.12, ALogP 1.06, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: MAGALRRMBKHPFW-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 622.75, ALogP 2.46, HBA 7, HBD 5, PSA 175.94, QED 0.16
Compound (SMILES): Nc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
InChIKey: VTQQCZZTFNFGNX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.88, ALogP 5.21, HBA 5, HBD 2, PSA 63.83, QED 0.38
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: FDSPSLJTTWLHQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 522.65, ALogP 4.2, HBA 9, HBD 4, PSA 120.87, QED 0.15
Compound (SMILES): CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1
InChIKey: IOUKDZJLQHTCMK-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by nanoluciferase based assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.38, ALogP 2.75, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C[C@H](CCC(=O)N1CC[C@H](Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CKKWXWLOUKJFEJ-KHOXCDFUSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 663.75
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(C#N)cc3)nc3ccccc23)n[nH]1
InChIKey: AFIRFXBVUTVJNE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.41, ALogP 3.89, HBA 6, HBD 3, PSA 102.31, QED 0.5
Compound (SMILES): COc1cccc(COc2cccc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2)c1
InChIKey: DBTWLUWDUBDCRK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.22
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccccc5F)no4)cn3)cc21
InChIKey: GGDOWJDFTZDLGB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 687.65, ALogP 6.52, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: ZVOOAXPWRCTVBL-JNHPPFJCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1094.07
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)c(F)c1
InChIKey: VEESSMHTAMEHGS-SVGQVSJJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OCC)cc2)(c2nnn[nH]2)CC1
InChIKey: RCZFXPVJBOKQCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: WUWLXWFJLOLHNT-WLSFMUJOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 769.94, ALogP 1.73, HBA 8, HBD 6, PSA 215.05, QED 0.1
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: RZLWHPODUZRQFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 505.49, ALogP 5.41, HBA 3, HBD 2, PSA 61.44, QED 0.23
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H]5OC[C@]4(CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: QVRQLTUWZRADAJ-AUKZECBWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 718.56, ALogP -0.06, HBA 20, HBD 6, PSA 278.19, QED 0.12
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)c(F)cc3-n3cncn3)n2)cc1OC
InChIKey: CPGSXQOOSQVSOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): CC1CCC(C(=O)NCC(F)(F)F)CN1N(C)c1ncnc2[nH]ccc12
InChIKey: NOGBDAPCOXYEMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 308.6 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.38, ALogP 2.09, HBA 5, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: YOZBUHUOLALVBS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 431.46, ALogP 2.51, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): Nc1nccc(-c2sc(C3CCCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: WMXXTMFNQQZVTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 546.6, ALogP 4.88, HBA 8, HBD 3, PSA 122.89, QED 0.31
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: YTJRGAPMTDBXIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1322.36
Compound (SMILES): CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1CN1CCOCC1
InChIKey: LFADPAKTJDMCEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-D835Y autophosphorylation in human MV4-11 cells measured after 2 hrs by Western blot analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.74, ALogP 1.79, HBA 9, HBD 1, PSA 100.29, QED 0.5
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](C)C(=O)NCC1=O
InChIKey: VSJJZHMFUXAGQE-BKANQJANSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1050.25
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1c[nH]c2ccccc12
InChIKey: CTXCUTVDDQBWCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 326.53, ALogP 6.13, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): O=C(O)/C=C1\CCCc2c(Br)cccc2C1O
InChIKey: AHZYZMPKGPEHRF-BQYQJAHWSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 399.46, ALogP 2.84, HBA 8, HBD 2, PSA 123.91, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N[C@H]1CC[C@@H]2Oc3ccc(-c4cncc(F)c4)cc3C3(CSC(N)=N3)[C@H]2C1
InChIKey: WWZIHCZWEDIUHT-YFJUXBJCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.6, ALogP 4.24, HBA 6, HBD 2, PSA 89.6, QED 0.69
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: ONQBYLNYTIHEBE-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 421.43, ALogP 1.77, HBA 6, HBD 3, PSA 95.06, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cn(nn2)CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: XVKHYHOEYGXTCP-SLJYAKFTSA-N
Target: Carbon storage regulator (SINGLE PROTEIN), Escherichia coli
UniProt: P69913
Assay: Inhibition of 5'-AGACAAGGAUGU[flc] mRNA binding to biotinylated His6-tagged Escherichia coli CsrA measured by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 894.99, ALogP -2.59, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2c(F)cccc2F)C(=O)N3C)cc1
InChIKey: PQTBLIXZCZMNDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 474.49, ALogP 2.56, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: NVDPRHARAOXFNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 564.61, ALogP 5.85, HBA 6, HBD 2, PSA 109.44, QED 0.39
Compound (SMILES): CC(C)c1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: VOXIRUVCCODBOX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.45, ALogP 5.41, HBA 4, HBD 1, PSA 42.99, QED 0.51
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: RHEVHQUBLKDXBF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 554.57, ALogP 3.99, HBA 8, HBD 1, PSA 90.3, QED 0.37
Compound (SMILES): CN(C)C(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: PTFMQOHDOGBRLL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.39, ALogP 5.53, HBA 3, HBD 1, PSA 65.01, QED 0.52
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCS(=O)(=O)N1CCNCC1
InChIKey: JKYMJBZDMYOADP-YLZPNBJSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 457.49, ALogP 1.53, HBA 7, HBD 3, PSA 112.13, QED 0.47
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C)c3C)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: DSNNUCOKEBTVIM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.52, ALogP 4.24, HBA 7, HBD 1, PSA 97.23, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OCCOCCOCCOc2ccc(-c3ccc(-c4nc5ccc(F)cc5c(C(=O)O)c4C)cc3)cc2)C(C)(C)C)cc1
InChIKey: ZLAZGKRZKLXRGK-MPSDIPLZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 962.11, ALogP 7.98, HBA 12, HBD 4, PSA 198.74, QED 0.06
Compound (SMILES): Oc1ccc(CCNC2=NC(C#Cc3ccc(Cl)s3)=NC3=NC=NC32)cc1O
InChIKey: RBEWFHZTMBWRGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 411.87, ALogP 2.62, HBA 8, HBD 3, PSA 101.93, QED 0.53
Compound (SMILES): COc1ccc(N2Cc3cnc(NCC4CC4)nc3C3(CCN(Cc4cscn4)C3)C2=O)cc1
InChIKey: LNQCEIDJPQDIQB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.61, ALogP 3.45, HBA 8, HBD 1, PSA 83.48, QED 0.56
Compound (SMILES): [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1c(F)ccc2c1CCO2
InChIKey: LLVPYYDXFXKDQC-KBMKNGFXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.4, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O
InChIKey: MIPJLTMRKPOKQS-HHHXJYICSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1147.5
Compound (SMILES): Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1
InChIKey: VBAYIVFKLCLXLI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.49, ALogP 3.95, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: FCLBYSZZXRCQAC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 553.49, ALogP 6.76, HBA 6, HBD 1, PSA 68.1, QED 0.27
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: VNYXTTSUEQRAKZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 497.6, ALogP 3.25, HBA 7, HBD 2, PSA 135.35, QED 0.42
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: KHDDTRVTHIJATC-SKNLQIEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 439.42, ALogP 0.84, HBA 7, HBD 3, PSA 113.16, QED 0.51
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1
InChIKey: YOASRCYTTZYJBV-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 346.41, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5ccccc5n4C)CCN(C2)[C@@H]13
InChIKey: LXGQJDWIMJPUFD-AHMDFLBRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.44, ALogP 3.94, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: VGAOCRUUELSAOE-BQFCYCMXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): O=C1N(C2CCCCCC2)CCC12CCCN2Cc1ccc(Cl)cc1
InChIKey: XSOBDQHHIJERPG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.93, ALogP 4.63, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
InChIKey: JLVKZAFEAVEIAS-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by luminometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.69, ALogP 5.23, HBA 6, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): COc1cc2oc(CO)cc(=O)c2c(O)c1CC=C(C)C
InChIKey: XTWGMCDJJMQCPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 290.31, ALogP 2.51, HBA 5, HBD 2, PSA 79.9, QED 0.85
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccco2)cc1OC
InChIKey: NRCLKUNSDLBUKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 2.55, HBA 5, HBD 1, PSA 63.94, QED 0.72
Compound (SMILES): C[N+]1(C)CC[C@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-ZKFIQTTMSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: CAXPGPCHHLIKHY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor transfected in CHO cell membranes incubated for 60 mins and measured by by scintillation counting assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.37, ALogP 3.01, HBA 6, HBD 2, PSA 81.65, QED 0.6
Compound (SMILES): Cl.Nc1c(F)cc(C(CO)NCc2ccc(F)cc2)cc1Br
InChIKey: YNBRVHBQTKLBIF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 398.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.2, ALogP 3.13, HBA 3, HBD 3, PSA 58.28, QED 0.72
Compound (SMILES): OCC1Cc2c(-c3ccc(Cl)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: NLZYHNMMELNHKU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 492.8, ALogP 6.84, HBA 3, HBD 2, PSA 53.35, QED 0.33
Compound (SMILES): CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c1nc2ccccc2s1
InChIKey: QMDPRTOSNLYXIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 393.42, ALogP 3.64, HBA 7, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: DPNPYGJVEWBPON-JOCHJYFZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.47, ALogP 5.29, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(C(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: ZDTRTZWFPWBMOS-CLCOLTQESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.45, ALogP 2.34, HBA 6, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: JKRRIFNNZKHJGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 626.18, ALogP 6.25, HBA 10, HBD 1, PSA 107.81, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)c(F)c3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: HIIWUFACZDNNBA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 755.65, ALogP 7.53, HBA 10, HBD 0, PSA 111.64, QED 0.14
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)cn2c1nc1ccccc12
InChIKey: WGSYUOJQRJTJOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 368.4, ALogP 2.94, HBA 6, HBD 2, PSA 98.2, QED 0.51
Compound (SMILES): COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)CCC(=O)O)nc4n3CC3CC3)c(C)n12
InChIKey: OPOIXJXKOVEMMK-SGURQHNMSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human His-Sumo-tagged PAD4 (A2 to P663 residues) expressed in Escherichia coli BL21 (DE3) cells using BAEE as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 613.72, ALogP 3.82, HBA 9, HBD 3, PSA 157.08, QED 0.24
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCc3ccccc3C2)n1
InChIKey: LUSCXDVUIFGGJK-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 345.41, ALogP 2.31, HBA 5, HBD 2, PSA 84.14, QED 0.43
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-QOTRURMSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): Nc1nc(N2CCN(CCN3CCCC3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: JLLUUCPOQJOUJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor transfected in CHO cell membranes incubated for 60 mins and measured by by scintillation counting assay
Measurement: Ki = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.52, ALogP 2.15, HBA 9, HBD 1, PSA 87.55, QED 0.7
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncn1
InChIKey: WCADOIWPLIAFRR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 2303 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.52, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.37