lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: PMJIPRAJBQVSJQ-OQLLNIDSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensitization by measuring inhibition of AITC induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by AITC stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 376.49, ALogP 4.73, HBA 4, HBD 4, PSA 97.99, QED 0.33
Compound (SMILES): COc1cc(-c2ncnc3[nH]ccc23)cc(OC)c1OC
InChIKey: DFJXNQLHBFEBQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 285.3, ALogP 2.65, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: NXJJLGAELKZJGL-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 484.59, ALogP 2.78, HBA 10, HBD 3, PSA 143.79, QED 0.4
Compound (SMILES): O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JYMLITLYJAHKBS-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin)
Measurement: IC50 = 196.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 539.36, ALogP 4.61, HBA 8, HBD 2, PSA 99.95, QED 0.46
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: MXIKVRCYCKFUND-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.82
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-NLPBANIMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)nc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: VJRLJSCHSNHSPE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 426.43, ALogP 3.22, HBA 9, HBD 3, PSA 115.8, QED 0.39
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2C(F)(F)F)=C1C
InChIKey: BHMHOVMPEPIMHQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCCN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: FHSZCQGHWNEQTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 869.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.58, ALogP 3.93, HBA 7, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CCCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: OUEGCYAVXIPRPX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.37, ALogP 1.66, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cc(OC)c(OC)c(OC)c3)nc2C)ccc1OC
InChIKey: ZQNOKYCWQMVEDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 563.7, ALogP 4.36, HBA 9, HBD 1, PSA 116.29, QED 0.35
Compound (SMILES): O=C(NC1CCC(N2CCOCC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: IUBQEKUBWGFDHC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 715.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 607.7, ALogP 5.87, HBA 8, HBD 2, PSA 97.84, QED 0.38
Compound (SMILES): COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
InChIKey: RKMUVAANQXYLLV-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Covalent inhibition of GPX4 (unknown origin) assessed as inhibition constant incubated for 30 to 90 mins in presence of glutathione, glutathione reductase and NADPH by microplate reader analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 426.24, ALogP 3.67, HBA 5, HBD 0, PSA 57.23, QED 0.68
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccccc1
InChIKey: VGHFYZHLHHBMGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 3.75, HBA 6, HBD 1, PSA 107.5, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)c1
InChIKey: DNXZAQUXAXYLAN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.46, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2c(c1)OCC2)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: PTNKQWFTZHGXIA-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 503.36, ALogP 5.32, HBA 5, HBD 2, PSA 97.49, QED 0.38
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(CN4CCNCC4)nc4ccccc4c32)c1
InChIKey: PMEOBWVPBPYQDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.92, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Cl)c2)c1
InChIKey: SALUDWMRYYZYRA-DMHOEKEMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.02, ALogP 5.41, HBA 4, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4F)c23)C1
InChIKey: DJWRSWJVUXTDII-CMPLNLGQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.85, ALogP 3.46, HBA 5, HBD 2, PSA 94.62, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)[nH]c3ccccc23)cc1
InChIKey: GNDFTZVYDQRFCD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.3, ALogP 3.38, HBA 2, HBD 1, PSA 56.65, QED 0.73
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NVWXTOVKOLNECL-HJOGWXRNSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.59, ALogP 2.78, HBA 5, HBD 4, PSA 125.63, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Cl)[nH]c12
InChIKey: KRGCJFSKRSXUCY-MARJHAEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: AZCXARVWGMYXLO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 453.51, ALogP 3.65, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N4CC(O)C4)nc(Cl)nc32)[C@@H]1O
InChIKey: KICWYUMOVDZLBL-PEFNEFTPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 573.95, ALogP -0.55, HBA 12, HBD 5, PSA 200.59, QED 0.12
Compound (SMILES): COc1ccc(Nc2nc(NCCN)nc3c2cnn3C)cc1Cl
InChIKey: OVFCTMLXUQOIGN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 347.81, ALogP 2.14, HBA 8, HBD 3, PSA 102.91, QED 0.63
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: QKOREFCBYAJEKR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.32, ALogP 4.33, HBA 3, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCC1(CC)CC(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)(c2ccccn2)CCO1
InChIKey: DDIKSIDUOMAEBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.52, ALogP 6.18, HBA 5, HBD 0, PSA 37.83, QED 0.38
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: HNDHLWWANDTOAT-UQIIZPHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.77, ALogP 5.63, HBA 7, HBD 2, PSA 104.45, QED 0.28
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC)c(OC)c2)cn1
InChIKey: MXJMJNRCJKHFPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 405.46, ALogP 3.29, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)cc2)ccc1-c1cccc2ccccc12
InChIKey: NDGXTYNWIXJHRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 373.48, ALogP 5.13, HBA 2, HBD 1, PSA 60.16, QED 0.54
Compound (SMILES): CC#CC(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2
InChIKey: UYIRPHWBVZGXIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 4 hrs by HTRF analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 355.78, ALogP 1.32, HBA 5, HBD 2, PSA 88.16, QED 0.8
Compound (SMILES): Cn1ncc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCN)nc21
InChIKey: AQMXUUQZIPKYQN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.46, ALogP 3.01, HBA 7, HBD 3, PSA 93.68, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1NC(=O)c1cc2[nH]ccc2cc1Cl
InChIKey: LWEDOMJYGSQEGS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human full length Nurr1 transfected in human HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as activation of luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.29, ALogP 4.67, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C(CCCCCCNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: VEEVWFOQBJGAQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.54, ALogP 3.79, HBA 7, HBD 3, PSA 103.27, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(B(O)O)c2)no1
InChIKey: VIWKIPODVMXISU-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.27
Compound (SMILES): Cc1ccc(N2CCCC(c3nc(-c4ccc(F)c5cn[nH]c45)no3)CC2=O)cc1
InChIKey: XEZSXXOBVNNSJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 4.36, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c(-c3ccccc3)csc12
InChIKey: VEZRBTWWWJVBHB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 562.55, ALogP 5.47, HBA 7, HBD 1, PSA 78.43, QED 0.32
Compound (SMILES): COc1cc(-c2ccnc3[nH]ccc23)cc(OC)c1OC
InChIKey: KUUUESUFIZUTKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3cc(CN4CCC5(CCC5)C4)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: ZHPWKXXHQQEEIH-ABZSKANCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 551.49, ALogP 4.08, HBA 7, HBD 4, PSA 116.22, QED 0.3
Compound (SMILES): O=C1C[C@@H](c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): CN1CCC2(CC1)CN(c1ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c13)CCO2
InChIKey: ZNRKSAWCBMXCBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.92, ALogP 3.45, HBA 6, HBD 1, PSA 81.07, QED 0.68
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)cc(F)c3)s2)c1=O
InChIKey: ATRQNCSIHCRLAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.34, ALogP 1.56, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1Cl
InChIKey: VLWYISNAQGGZPS-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 636.98, ALogP 6.89, HBA 5, HBD 4, PSA 113.68, QED 0.21
Compound (SMILES): OCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: STRKIRKKIBQSAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 872.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 231.02
Compound (SMILES): Cc1nnc(C#C[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)o1
InChIKey: UAZADJXNBGZJGI-AEFFLSMTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.48, ALogP 1.71, HBA 7, HBD 2, PSA 140.65, QED 0.53
Compound (SMILES): CCNS(=O)(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: HWMQDRPRVMUNDD-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 4875 nM (pChEMBL 5.309999942779541)
Descriptors: MW 520.64, ALogP 2.33, HBA 11, HBD 3, PSA 160.86, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4cccc(C)c4)c3c[n+]1CC2.[Br-]
InChIKey: ZJDFWYFAYRTEHX-UHFFFAOYSA-M
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 442.54, ALogP 5.26, HBA 4, HBD 0, PSA 40.8, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-KRFVKYSKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C#Cc2ccccc2)cc1.[I-]
InChIKey: HBDLJMPQDOAOFC-UHFFFAOYSA-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 human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 322.47, ALogP 4.34, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)c2)cc1OC
InChIKey: QDNOUFLOVLDWSZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 1786.5 nM (pChEMBL 5.75)
Descriptors: MW 484.34, ALogP 4.58, HBA 7, HBD 1, PSA 91.16, QED 0.41
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C)CC3)nc2N1C1CCCC1
InChIKey: HYBJJIWZOKSTHG-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 562.72, ALogP 2.87, HBA 9, HBD 1, PSA 97.38, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1CC1CCCCC1
InChIKey: GGVHAVDTMKMLJT-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 522.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 577.73, ALogP 3.59, HBA 9, HBD 1, PSA 103.37, QED 0.5
Compound (SMILES): CC(C)c1ccc2[nH]cc(C3=CCCNC3)c2c1
InChIKey: SSELQMKYGKUMQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 734.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 240.35, ALogP 3.67, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(C(F)(F)F)cc4)n3n2)CC1
InChIKey: ZFTQGXDFBGKUJV-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 599.68, ALogP 5.63, HBA 8, HBD 3, PSA 117.65, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2cncc(OCCCF)c2)cc1Cl
InChIKey: SFMXBWCURAJDBX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 290.73, ALogP 4.01, HBA 3, HBD 0, PSA 45.91, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(Nc2c(C)cccc2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IFHNPNISIBMWRR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 474.59, ALogP 2.75, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CCN(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1cc(C(F)(F)F)c(=O)[nH]n1
InChIKey: YDFOEKWOBCVHSC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 residue incubated for 48 hrs by LANCE Ultra TR-FRET assay
Measurement: EC50 = 51.62 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.44, ALogP 2.55, HBA 7, HBD 1, PSA 98.32, QED 0.58
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1
InChIKey: QGVCKHKIVVTFLX-HSZRJFAPSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 632.13, ALogP 5.85, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(N3CCC(N4CCOCC4)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: BXKMPBRSKYRFNY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 743.83, ALogP 6.08, HBA 9, HBD 2, PSA 113.33, QED 0.24
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(CN4CCOCC4=O)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CBLISIIXOMPZFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.56, ALogP 3.88, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COc1cncc(-c2ccc(C(F)(F)F)c(F)c2)n1
InChIKey: FJPUCPCKPBWTPK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 272.2, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.79
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-SNVBAGLBSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: LTQYRMOUYIPSEO-WOPDTQHZSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 288.39, ALogP 0.42, HBA 5, HBD 3, PSA 101.65, QED 0.56
Compound (SMILES): CC(=O)OCC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MDJRZSNPHZEMJH-QDKNAGORSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.52, ALogP 4.06, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): CCC1(CC)CC(OCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)(c2ccccn2)CCO1
InChIKey: WUGBPBCNJHXWRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.61, ALogP 5.29, HBA 6, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1Cl
InChIKey: JARALGGTYJESJK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.81, ALogP 4.3, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1Cl
InChIKey: BNSLCCULUHMZBQ-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 421.03, ALogP 4.24, HBA 3, HBD 1, PSA 38.82, QED 0.75
Compound (SMILES): OCCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: JBFFDMMVCJCHOQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.34, ALogP 1.72, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCOCC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: XXIGPMYXABVGBW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 477.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.06, ALogP 4.81, HBA 10, HBD 4, PSA 126.83, QED 0.25
Compound (SMILES): c1cncc(-c2c[nH]c3ncc(NCc4ccc(N5CCOCC5)cc4)cc23)c1
InChIKey: UZJKOTRQSWFPDC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.47, ALogP 4.07, HBA 5, HBD 2, PSA 66.07, QED 0.54
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: CHPOIFDTUJGSBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.74, ALogP 3.66, HBA 6, HBD 2, PSA 85.83, QED 0.58
Compound (SMILES): NS(=O)(=O)n1ccc(-c2ccc(F)cc2)c1C(=O)O
InChIKey: IDOBAPQERIMOPF-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 284.27, ALogP 1.04, HBA 4, HBD 2, PSA 102.39, QED 0.88
Compound (SMILES): CC(C)(O)[C@H]1C[C@@]23CC[C@]1(O[11CH3])[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: OIJXLIIMXHRJJH-OOYGVOESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(N(C)C)c4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: LHHACVJHUJVMLD-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3F)nc21
InChIKey: SPQZPMMUPDCAFS-KRFVKYSKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 357.44, ALogP 2.82, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2C(C)C
InChIKey: JPPYMGGKCZLRLD-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 372.45, ALogP 2.1, HBA 8, HBD 1, PSA 89.98, QED 0.59
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(Br)cc3c2F)S(=O)(=O)N1
InChIKey: YVEATRODDMUDLE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate by absorbance based assay
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 375.18, ALogP 1.63, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): c1cncc(-c2noc(-c3ncsn3)n2)c1
InChIKey: GPRKNDYIBVHHFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.24, ALogP 1.65, HBA 7, HBD 0, PSA 77.59, QED 0.67
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1Br)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: QRMZEMCBNNQZLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 696.51, ALogP 8.25, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6c(C(N)=O)cccc6[nH]5)c4)n3)cc2nn1C
InChIKey: IBWYFZTUWYBKBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.57, ALogP 4.83, HBA 8, HBD 3, PSA 130.64, QED 0.3
Compound (SMILES): C=CC(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1
InChIKey: BCOUWMNMZWWWBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 317.39, ALogP 3.4, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(Cc1cccc(Cl)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: XWZOEHNBVDLVSN-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 423.83, ALogP 3.38, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(C2)CS(=O)(=O)C3)c(C2CC2)c1
InChIKey: VEFGICRTEHGPPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.57, ALogP 3.95, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccncc1)CSC2)c1cccc2ccccc12
InChIKey: GVNKRMPJJSHUOI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.45, ALogP 4.42, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: UZICFNNDQYSEFG-ICUGJSFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 548.5
Compound (SMILES): CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NC3CC3)cnn12
InChIKey: HANGACPWNQHVPZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) assessed as enzyme activity by transcreener AMP2/GMP2 FP PDE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.39, ALogP 1.81, HBA 8, HBD 3, PSA 105.47, QED 0.62
Compound (SMILES): COc1cccc(-c2cc3cc(CN[C@@H](C)C(N)=O)ccc3o2)c1
InChIKey: RPFGLRICHYSYAU-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 4551 nM (pChEMBL 5.340000152587891)
Descriptors: MW 324.38, ALogP 3.07, HBA 4, HBD 2, PSA 77.49, QED 0.73
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCC3(CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)c1nnc(C)n1-2
InChIKey: ZKMPZGMDXOECHS-SFCXHYMASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 821.45, ALogP 6.51, HBA 10, HBD 2, PSA 141.89, QED 0.19
Compound (SMILES): CC(C)(N)CCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: UZEICMNTLHFXNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.56, ALogP 3.82, HBA 7, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCC(=O)OC
InChIKey: VLFJNBWPDSYJKV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 416.46, ALogP 1.08, HBA 10, HBD 1, PSA 116.28, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(C2CC2)ncn1
InChIKey: SEAAQBDCEFFTFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 193.21 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.48, ALogP 2.48, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1cccc2ncccc12
InChIKey: WQWZCRCWXXGKCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)s2)cc1=O
InChIKey: DFCBCYSQFOUFPJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 585.04, ALogP 6.11, HBA 9, HBD 1, PSA 103.93, QED 0.24
Compound (SMILES): Nc1nc2ccn(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: SFWGEZIIJBHIFT-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.51, ALogP 1.54, HBA 8, HBD 5, PSA 180.4, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(Cl)cc23)cc1
InChIKey: UPQZVBRFYIUELA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.83, ALogP 3.49, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(O)c1-c1ccc(N2CC[C@H]3CCN(C)C[C@H]32)nn1
InChIKey: GYOVCZAATIVOCN-NVXWUHKLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by AlphaLISA assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 349.44, ALogP 2.56, HBA 6, HBD 1, PSA 76.28, QED 0.9