lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2c(N)noc2n1
InChIKey: GTAPHCSUCHNVHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.47, ALogP 5.7, HBA 5, HBD 2, PSA 94.04, QED 0.39
Compound (SMILES): Cn1cc2cc(-c3ccc4cc(C5(O)CC6(CC6)C5)sc4n3)cnc2n1
InChIKey: FBBRDCUOUFSDFV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human 15-PGDH using PGE2 and beta-NAD+ as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 362.46, ALogP 4.01, HBA 6, HBD 1, PSA 63.83, QED 0.59
Compound (SMILES): NC(=O)c1nn(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1cccc(Cl)c1
InChIKey: HRKDSICEFDWXQW-PXPVJAHISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.96, ALogP 3.01, HBA 7, HBD 2, PSA 119.03, QED 0.54
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccc2c(c1)OCC2
InChIKey: GXGHAWNAVRPGNP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.55, ALogP 4.13, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Cc1ccc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)nn1
InChIKey: XYSOCORROBAGHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.36, ALogP 0.42, HBA 7, HBD 3, PSA 124.52, QED 0.72
Compound (SMILES): Cn1cc(CCN(CCc2cccc3[nH]c(=O)n(C)c23)CC2CCC2)cn1
InChIKey: NFIRWZIDZHAOND-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.5, ALogP 2.49, HBA 5, HBD 1, PSA 58.85, QED 0.67
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3(C)CC3)CC2)C1)C(C)C
InChIKey: YMBLOJOTVSUYOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.63, ALogP 4.38, HBA 7, HBD 0, PSA 74.69, QED 0.54
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)ncc1CO
InChIKey: DYEHJHXOXTYYKN-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
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 603.65, ALogP 6.89, HBA 8, HBD 2, PSA 103.53, QED 0.21
Compound (SMILES): c1ccc2c(c1)ncn2-c1nccc(NCCc2ccncc2)n1
InChIKey: OCGROHSIXCFNDC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.37, ALogP 2.87, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CBCBXZCFWNODDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: GCRAXPNIGVDQRJ-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.56, ALogP 2.78, HBA 9, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: BDBWQANRZRCMMD-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Agonist activity at ULK1 (unknown origin)
Measurement: EC50 = 24.14 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.44, ALogP 6.67, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccc(OC)cc5)cc34)s2)cc1
InChIKey: VWIYXTAJYDBCOM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.57, ALogP 5.55, HBA 10, HBD 2, PSA 124.29, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1F)c1cnc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: JCLHXUHXPGKYDX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 434.45, ALogP 5.85, HBA 5, HBD 1, PSA 72.95, QED 0.43
Compound (SMILES): Cc1cc(Cc2sc3c(c2C(=O)NCc2ccc(C(=O)O)cc2)CCOC3)ccc1-c1ccc2[nH]ccc2c1
InChIKey: STDIPHSFVRLCPC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 914.65 nM (pChEMBL 6.039999961853027)
Descriptors: MW 536.65, ALogP 6.5, HBA 4, HBD 3, PSA 91.42, QED 0.22
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: RZUROXOPMBWLGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.45, ALogP 4.35, HBA 4, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): Cc1cc(SCc2nnc(-c3cc(F)c(F)c(F)c3)s2)ccc1OCC(=O)O
InChIKey: RNBVWAQFIQFBJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.44, ALogP 4.69, HBA 6, HBD 1, PSA 72.31, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2Cl)C1=O
InChIKey: MXNOOBPKFWFYNL-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 47750 nM (pChEMBL 4.320000171661377)
Descriptors: MW 377.18, ALogP 3.47, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): COCCOCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: WHZRUNIVYHJAAS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 746.31, ALogP 8.12, HBA 10, HBD 1, PSA 105.56, QED 0.17
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(CC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: MPQVGNKAWYYHBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.51, ALogP 2.11, HBA 10, HBD 3, PSA 148.22, QED 0.38
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JPAPSNMZXFQSTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.42, ALogP 3.66, HBA 7, HBD 1, PSA 125.62, QED 0.59
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ncc(F)c(-c4c(C5CC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: KKNBUDLNSGLRIN-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.59, ALogP 4.92, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(CCCc2ccccc2)CC1
InChIKey: LBBOGCSQHKZSLX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.51, ALogP 3.54, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CC[C@]1(c2cccc(OC(C)C)c2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIKey: DQCJPAZBLSAGGZ-QHCPKHFHSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3alpha extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP 5.98, HBA 4, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-QZUVEWPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1685.05
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2c[nH]cn2)c1
InChIKey: FCHBAAGOQDDDRN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.84, ALogP 4.7, HBA 4, HBD 3, PSA 112.95, QED 0.43
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C
InChIKey: SYRXQLPUGCYKFH-PKTZIBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition for 20 mins by absorbance based analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.41
Compound (SMILES): CCC1CCC(c2ccc(C(=O)NNC(=S)NC(C)=O)cc2)CC1
InChIKey: HNQFPYNQJZGAIK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.48, ALogP 3.03, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: AZYKRRMKWAHJRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 573.63, ALogP 3.16, HBA 9, HBD 1, PSA 120.86, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)cc3)n2)cc1
InChIKey: ICXOAQPAPDROOY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.38, ALogP 4.75, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): Cn1cc(Nc2ccncc2)nc(-c2cc(Cl)ccc2F)c1=O
InChIKey: BOLPGXBLBGZGAR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 330.75, ALogP 3.38, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4cnc(N5CCNCC5)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: OJVOTGYATBNWPC-ZMOGROABSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 634.23, ALogP 3.4, HBA 10, HBD 3, PSA 144.46, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: JESPRFYYBMKHGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 603.66, ALogP 4.05, HBA 10, HBD 1, PSA 130.09, QED 0.46
Compound (SMILES): CCN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ncccc2C#N)N=C(c2ccccc2)c2ccccc21
InChIKey: ZABOBXUGRCGHCV-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 557.66, ALogP 3.44, HBA 8, HBD 3, PSA 139.58, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: FWQUFGOKYKFAPK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.34, ALogP 4.26, HBA 4, HBD 4, PSA 104.48, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: DNFPKWKEODXBDF-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 646.64, ALogP 6.74, HBA 7, HBD 2, PSA 86.52, QED 0.23
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(F)cc1F
InChIKey: GMOAKLPJJTYFBG-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 590.59, ALogP 4.03, HBA 10, HBD 1, PSA 128.66, QED 0.25
Compound (SMILES): COc1c(Cn2c(=O)ccn(CC(=O)O)c2=O)cc(Br)c(Br)c1Br
InChIKey: IOWPTRWNPWHVBL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 526.96, ALogP 2.44, HBA 6, HBD 1, PSA 90.53, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: BYNVFGDAFLKAOO-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 545.2, ALogP 5.72, HBA 5, HBD 2, PSA 118.41, QED 0.3
Compound (SMILES): CNc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: BIXCQBDIXGDCEW-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.45, ALogP 2.62, HBA 8, HBD 3, PSA 136.39, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CC21CC1)c1ccccc1
InChIKey: FFFWWPVUXLMAIN-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 481.6, ALogP 3.85, HBA 4, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCC2CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C2)(c2ccccc2)O3)c1F
InChIKey: WRSHBUQQPGBFAI-RVYPFZRYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 796.25, ALogP 4.23, HBA 10, HBD 3, PSA 169.6, QED 0.13
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@]1(C)COCC1(F)F
InChIKey: HCNWOPUBKYTPLC-GXFFZTMASA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 299.32, ALogP 2.21, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: DJLHXLUVOWEECB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.61, ALogP 5.66, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: SSSPDQDEKUIEFB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.43, ALogP 5, HBA 5, HBD 1, PSA 85.36, QED 0.53
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cnc1Sc1cccc(NC(=O)Nc2cccc(Cl)c2)c1Cl
InChIKey: BVZVKPUYQUOXQV-AREMUKBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 606.58, ALogP 7, HBA 7, HBD 4, PSA 122.19, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=C/C=C(C#N)/C=C/C(C#N)=C/C=C/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: CQRYFCWFFRURNA-XLPSEIGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta plaques 1 to 42 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 446.6, ALogP 6.56, HBA 4, HBD 0, PSA 54.06, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CC(=S)N3)c(C2CC2)c1
InChIKey: CMEABKYZSTVRAM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.38, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: WFXUSGSZWOUMBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 14.95 nM (pChEMBL 7.829999923706055)
Descriptors: MW 449.4, ALogP 4.68, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1)Nc1c2ccccc2nc2ccccc12
InChIKey: FDKUIFIAGKJBKQ-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 390.9, ALogP 5.36, HBA 3, HBD 2, PSA 49.31, QED 0.21
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)cc1
InChIKey: UUGNLYDIHGFQMG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.51, ALogP 3.82, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: STFSEZKPEXNRDC-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.89, ALogP 5.25, HBA 4, HBD 0, PSA 50.5, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(Cc4cccc5c4OCO5)o3)ccc12
InChIKey: KOPIIGNZUPVJQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 = 23970 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.37, ALogP 3.38, HBA 8, HBD 0, PSA 96.82, QED 0.48
Compound (SMILES): COc1cccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c1
InChIKey: VILJCTLOTYRRCK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2-c2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)cc1
InChIKey: ICSOPOPMIRFSDB-FACPPWRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 454.48, ALogP 5.93, HBA 6, HBD 6, PSA 121.38, QED 0.21
Compound (SMILES): CC(=O)N1CCc2c(n(CCCCCCC(=O)NO)c3ccccc23)C1
InChIKey: LANZQPBKHSPIDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 357.45, ALogP 3, HBA 4, HBD 2, PSA 74.57, QED 0.45
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c(OCCO)cc4s3)cc(C)cc2n1
InChIKey: NPLSNWHVIHPPCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 27.46 nM (pChEMBL 7.559999942779541)
Descriptors: MW 385.42, ALogP 3.73, HBA 7, HBD 1, PSA 77.36, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)cc2N1C1CC2(CNC2)C1
InChIKey: XSVRUTXSPOAVSD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 62.79 nM (pChEMBL 7.199999809265137)
Descriptors: MW 509.62, ALogP 3.77, HBA 9, HBD 3, PSA 103.24, QED 0.37
Compound (SMILES): OCCNCCNc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
InChIKey: VHJVJXKIOBOMQH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 373.46, ALogP 3.06, HBA 6, HBD 3, PSA 74.48, QED 0.41
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc6cnn(CC(F)F)c6c5)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: CBIMOUBIMZKYJC-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 633.66, ALogP 4.55, HBA 11, HBD 1, PSA 129.65, QED 0.21
Compound (SMILES): Cc1nc2c(C(=O)Nc3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(C(=O)N[C@H](C)c6ccc(F)cc6)cc54)c3C)cccc2[nH]1
InChIKey: KOEVKQQPQGOTLN-WZJLVRHISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.63, ALogP 6.19, HBA 4, HBD 5, PSA 131.77, QED 0.15
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)ccc1CC(=O)NCc1ccc(-c2c[nH]c(N)n2)cc1
InChIKey: NYXNIHLKRPBDMX-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.56, ALogP 3.02, HBA 6, HBD 4, PSA 142.86, QED 0.31
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCOCC2)n1
InChIKey: XENZZUPONUVHKG-SECBINFHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 2338 nM (pChEMBL 5.630000114440918)
Descriptors: MW 331.34, ALogP 2.86, HBA 6, HBD 2, PSA 71.96, QED 0.86
Compound (SMILES): COc1ccc(-c2cnn3c(NCCCn4ccnc4)cc(C(C)C)nc23)cc1
InChIKey: UGINISKNIWANSV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.49, ALogP 4.23, HBA 7, HBD 1, PSA 69.27, QED 0.46
Compound (SMILES): O=C(OC1CCOC2(CCN(Cc3ccccc3)CC2)C1)C1CCCCC1
InChIKey: IJSVAFAZNQIIOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.52, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COC(=O)/C1=C/N(C)CCc2cc(OC)c(OC)cc2C(c2ccc(OC)cc2)=C=C1c1ccccc1
InChIKey: DKTQDCFBHMMQSQ-VFCFBJKWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-glycoprotein (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 497.59, ALogP 5.37, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1-c1ccc(C(=O)O)cc1C
InChIKey: QTHXACUUZKGZRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.42, ALogP 5.13, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccccc1Cl
InChIKey: ZGNASOGPUROWST-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCCC(=O)N3)n1
InChIKey: QJADPYJKEOIEJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 385.49, ALogP 3.36, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)C(=O)NCC2
InChIKey: LDIDSJMYJDYWHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.66, ALogP 4.05, HBA 9, HBD 4, PSA 154.23, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCS(=O)(=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: QLOQUIULVOTCNX-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 612.78, ALogP 3.48, HBA 12, HBD 1, PSA 133.75, QED 0.4
Compound (SMILES): CCOC(=O)Cn1cnc2c(OCc3cccc(Cl)c3Cl)nc(N)nc21
InChIKey: IKLSFKJGNLUESC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.23, ALogP 2.86, HBA 8, HBD 1, PSA 105.15, QED 0.64
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccn2)CC1
InChIKey: USJHYSNOSHGVNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 469.95, ALogP 3.65, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): Fc1ccc(Cc2nnc(SCc3ccccc3)n2CCCc2c[nH]cn2)cc1
InChIKey: GMLHDNAFHVZGBB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.66, HBA 5, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCNCC4)CC3)nc2n1C1CCCC1
InChIKey: UJRSCJWIMFZYCH-WGSAOQKQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.64, ALogP 3.31, HBA 7, HBD 3, PSA 87.11, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: ONEUMWMWXAVIMT-HMAPJEAMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 5.27, HBA 3, HBD 1, PSA 65.78, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O)C(F)(F)F
InChIKey: AGEYRAYHAZBWDY-QZMQVMSPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.48, ALogP 3.05, HBA 7, HBD 3, PSA 107.69, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccccc2NCCCn2cncc2C)cc1
InChIKey: YLUUMRULZIHEFV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.45, ALogP 4.76, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): Cn1nc(O[C@H](c2ccnc(OCC(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21
InChIKey: BXKYIBVFYXIQHU-CYBMUJFWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 482.35, ALogP 1.23, HBA 10, HBD 2, PSA 153.56, QED 0.35
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: SMXSRGXFRAQKHA-LHHJGKSTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 657.15, ALogP 5.81, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCCNC(=O)N1CCC(=O)N2[C@@H]([C@@H](C)CC)C(=O)N(Cc3cccc4ccccc34)C[C@H]12
InChIKey: JBWQUVBBJQVWRT-ANJVHQHFSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.58, ALogP 3.58, HBA 3, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(Br)cc3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: ZYFMQRCVGDWARI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCC3(CN4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: SZDXMPRNFHXVNO-LGCRIPIUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 944.6, ALogP 8.72, HBA 12, HBD 2, PSA 155.92, QED 0.11
Compound (SMILES): CC(C)[C@H](CSS(=O)(=O)c1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: UBSRLEJBEAGLFU-ALLRNTDFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.75, ALogP 5.74, HBA 9, HBD 1, PSA 95.34, QED 0.3
Compound (SMILES): Cn1cc(C(=O)Nc2ncc(-c3ccc(C#N)cc3)s2)ccc1=O
InChIKey: KXQNLTYLMNPHNJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 336.38, ALogP 2.63, HBA 6, HBD 1, PSA 87.78, QED 0.8
Compound (SMILES): O=C(Nc1c[nH]c2ccc(Br)cc12)N1CCc2oc3c(Cl)c(Cl)ccc3c2C1
InChIKey: SNIVBZXWZJCUSI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 479.16, ALogP 6.57, HBA 2, HBD 2, PSA 61.27, QED 0.32
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccc(Cl)c(Cl)c4)nc3C2)cc1
InChIKey: BNNXMYLARQSWFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.29, ALogP 5.45, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCN(c5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: PCUXOCXWPFGNSH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 122.25 nM (pChEMBL 6.909999847412109)
Descriptors: MW 621.7, ALogP 4.1, HBA 10, HBD 1, PSA 135.54, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCc1cn(CC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O)nn1)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: QULVFMVWCOMGPL-GHTCHYRHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) overexpressed in CHO-K1 cells assessed as cAMP production incubated for 30 mins by HitHunter cAMP assay
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 5252.05
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MLKCPPZGSWPSTB-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.58, ALogP 3.49, HBA 9, HBD 2, PSA 128.15, QED 0.33
Compound (SMILES): CC[C@@](O)(c1ccc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: XIHOVZRVWWPFIH-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: JAZJZNNUFPUNNI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 584.5, ALogP 5.3, HBA 8, HBD 0, PSA 91.16, QED 0.23
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: QOKDJRCAILOEPP-ZRDIBKRKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 568.65, ALogP 3.42, HBA 6, HBD 2, PSA 111.29, QED 0.22
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIKey: HXSPWJPTYAERTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.54, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): O=C(CCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: JHSNJFAGLNHNSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.4, ALogP 3.04, HBA 6, HBD 3, PSA 105.58, QED 0.27