lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3ccoc23)s1
InChIKey: FJEAMJAAPDWSEK-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.4, ALogP 3.92, HBA 7, HBD 1, PSA 90.14, QED 0.59
Compound (SMILES): CC(=O)Nc1cc2c(cn1)c(N1CC3(COC3)C1)nn2-c1nccc(C(C)(F)F)n1
InChIKey: WELGKEAVINFPNB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 JH2 domain (575 to 876 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 415.4, ALogP 2.12, HBA 8, HBD 1, PSA 98.06, QED 0.7
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1n[nH]c2ccccc12
InChIKey: JUBHIUPHTRPIHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2s receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.48, ALogP 3.03, HBA 4, HBD 2, PSA 64.26, QED 0.6
Compound (SMILES): COc1cc(C(CC=C(C)C)OCCC(C)C)c(OC)c2c1/C(=N/OC(=O)c1ccccc1)C=C/C2=N\OC(=O)c1ccccc1
InChIKey: QXXDWBLRYGTSRU-VAEWZZBXSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.73, ALogP 7.86, HBA 9, HBD 0, PSA 105.01, QED 0.11
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COCC2(F)F)s1
InChIKey: OYAPKQQMTSJXKW-CQSZACIVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 483.88, ALogP 3.63, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): Cc1c(/C=C/n2nnnc2CN2CCCCOC2)cccc1-c1ccccc1
InChIKey: TUJFLPWGWVLDIK-WYMLVPIESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.48, ALogP 3.85, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCC(c3ccccc3Cl)N(C)C)sc2c1
InChIKey: XEZNTQNNOULZOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 407.37, ALogP 5.55, HBA 3, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3cccc(S(N)(=O)=O)c3)c2)cc(OC)c1OC
InChIKey: HQGWSNNXBRZSPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 643.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): O=c1oc2ccccc2c2c1C(c1cccs1)C=C(c1ccccc1)O2
InChIKey: PQSCCYWYHBINNS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid level preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.42, ALogP 5.42, HBA 4, HBD 0, PSA 39.44, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)cc1
InChIKey: XKZRLKCMFUQCSV-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.56, ALogP 5.35, HBA 5, HBD 2, PSA 105.33, QED 0.26
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C
InChIKey: WGCGFOZDARLLJO-UWJYYQICSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.58, ALogP 3.67, HBA 5, HBD 2, PSA 70.39, QED 0.79
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1
InChIKey: PEAYUFUHMWVVOJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.56, ALogP 3.73, HBA 8, HBD 1, PSA 104.21, QED 0.44
Compound (SMILES): COc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)ccc1-c1nc2cc(F)c(F)cc2[nH]1
InChIKey: NFBXUOSSYJJKFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.55, ALogP 6.01, HBA 8, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): CCc1ncc(-c2nccn2C)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: ILSKDJFWCIEBNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 1.48, HBA 7, HBD 0, PSA 76.38, QED 0.76
Compound (SMILES): C=CC(=O)N1CCN2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OCCC2C1
InChIKey: UAYRYRGHWFZWPR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.94, ALogP 4.17, HBA 4, HBD 1, PSA 61.46, QED 0.61
Compound (SMILES): CCn1c2ccc(CC3CC3)cc2c2cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: XETORQKTQLDNGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 504.65, ALogP 5.02, HBA 5, HBD 2, PSA 88.4, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)c(OC)c1
InChIKey: XWFXAJNJXGILIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 608.1, ALogP 6.61, HBA 9, HBD 2, PSA 116.3, QED 0.17
Compound (SMILES): COc1cc2c(C(=O)N3C4CCC3CC4)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: FOABJNWUTIDSJP-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 hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 3.84, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccc(F)cc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MIKXAVHBDXAKGN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 471.41, ALogP 4.87, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): CC(c1cccc(-c2c[nH]cn2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: BZAXKVPYXQKLNZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.38, ALogP 3.48, HBA 4, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): CNc1nc(NCC(C)(N)c2ccccc2)nc2c1cnn2C
InChIKey: NJKQEGSCWBJSDV-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 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.39, ALogP 1.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccnc(F)c2)c(=O)o1
InChIKey: FDUNJKZGKXZYCK-NSCUHMNNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H ]rosiglitazone from human PPARgamma by radioligand binding assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.24, ALogP 2.08, HBA 5, HBD 1, PSA 80.4, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: BGXJJFPQOWNIAF-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.49, ALogP 4, HBA 6, HBD 2, PSA 84.73, QED 0.64
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-QRBHCBQLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): N#Cc1cc(Cl)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: KZBZRHOMVBWNKL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.79, ALogP 2.83, HBA 8, HBD 2, PSA 135.65, QED 0.54
Compound (SMILES): FC(F)(F)Oc1ccc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2OC(F)(F)F)cc1
InChIKey: PDWZVLVPQFNLNB-AZUAARDMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.44, ALogP 5.9, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SYPJZPHHOFYPLO-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1cnc(C(N)=O)cn1
InChIKey: VKCUEIXMVYYFNT-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.57, ALogP 1.48, HBA 11, HBD 4, PSA 197.96, QED 0.21
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: OEGYYLQTELLVBC-UTADQONYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.59, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N[C@@H](C)c4ccccc4)nc(Cl)nc32)[C@@H]1O
InChIKey: KDXYZCRYZVURRJ-PYWVMKBISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 622.03, ALogP 2.44, HBA 11, HBD 5, PSA 189.15, QED 0.09
Compound (SMILES): CC(C)(O)Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: DSSNAGYVGTYAGH-AREMUKBSSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 539.64, ALogP 4.59, HBA 10, HBD 4, PSA 141.14, QED 0.29
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)c2ccccn2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: FWAVOHUMWGEFHO-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 477.52, ALogP 3.98, HBA 7, HBD 2, PSA 118.45, QED 0.4
Compound (SMILES): Nc1ncc(-c2cn(C34CC(C3)C4)c([C@@H](O)C(F)(F)F)n2)cc1OC(F)(F)F
InChIKey: WQVSDKJARWGRQM-MIJJTYSQSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: DLK Kd Determinations: A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′, SEQ ID NO:1) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).Streptavidin-coated magnetic beads (Dynal M280) were treated with a biotinylated small molecule ligand for 30 minutes at room temperature to generate affinity resins the binding assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding.
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.3, ALogP 3.53, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)NCCN(C)C)c5C)c4C)nc23)C1
InChIKey: OYYJQSDINALFRV-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 671.67, ALogP 4.23, HBA 8, HBD 3, PSA 128.25, QED 0.23
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCc2ccccc2C1
InChIKey: WBFDFHKJSMLLEN-BQYQJAHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 269.37, ALogP 3.35, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3OCC(F)(F)F)n2)cc1
InChIKey: CJHNTUKGOQCWKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 414.35, ALogP 3.68, HBA 7, HBD 2, PSA 112.82, QED 0.63
Compound (SMILES): Cc1ccccc1C1C=C(c2ccccc2)N=C(Nc2nc(N)nc(N3CCOCC3)n2)O1
InChIKey: XCHGLTVNXCKZME-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): CC(C)Nc1nc(NC[C@H](N)c2cccc(Br)c2)nc2c1cnn2C
InChIKey: ANEIVFGUGUWREL-AWEZNQCLSA-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 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.32, ALogP 3.06, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OC
InChIKey: JQSYOONMRJLOIL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.31, ALogP 4.16, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: IWBIEKJAAQYGMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 599.59, ALogP 7.1, HBA 7, HBD 2, PSA 97.84, QED 0.15
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)COC5)nc3c2)cnc2c1NCCO2
InChIKey: OGBMVXIMELSEES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.47, ALogP 4.58, HBA 7, HBD 2, PSA 81.19, QED 0.51
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2cc(-c3ccccc3)ccc12
InChIKey: ATQFEMJBLGFLSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 346.34, ALogP 3.53, HBA 5, HBD 2, PSA 111.28, QED 0.68
Compound (SMILES): Cn1ncc2c(NCC3CC3)nc(NCC(N)c3ccccc3)nc21
InChIKey: GJHOYENXGJPWOT-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 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.43, ALogP 2.3, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): CN(c1ccc(F)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: TXGCGRBDHSCBPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.48, ALogP 4.77, HBA 6, HBD 3, PSA 112.82, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N(C)CCN(C)C)cc3)oc3ncnc(NCCO)c23)c1
InChIKey: IGFDTHYHUFNYTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.6, ALogP 4.08, HBA 8, HBD 3, PSA 106.76, QED 0.26
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: ICULZIDWQCFAIS-SFTDATJTSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 transfected in MDCK cells assessed as reduction in [14C]glutamate uptake
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.45, ALogP 2.99, HBA 5, HBD 4, PSA 138.95, QED 0.41
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3cc(C4CC4)c4cnc(NC(C)=O)cc43)n2)CCOC1
InChIKey: PHYYZPWEVFCEBC-QHCPKHFHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 3.83, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): Cl.O=C(Cc1csc2ccccc12)NC(C1CCCCN1)P(=O)(O)O
InChIKey: FIKBSFKMXSEFMV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial metallo-beta-lactamase NDM-1 preincubated for 5 mins followed by imipenem addition by spectrophotometer analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 368.39, ALogP 2.21, HBA 4, HBD 4, PSA 98.66, QED 0.61
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1
InChIKey: QKOGYUWOPZFTRE-MXVIHJGJSA-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 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 451.06, ALogP 4.25, HBA 4, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): COC1CCC(n2c([C@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-YJDKGBRESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to P300 bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): CNC(=O)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: COVCMYIGTWHRGT-XYPYZODXSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.38, ALogP 1.72, HBA 5, HBD 3, PSA 83.35, QED 0.8
Compound (SMILES): CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OWCUQTMFJUAAHV-GXHLCREISA-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 406.56, ALogP 4.32, HBA 5, HBD 2, PSA 66.38, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1
InChIKey: VTJXGUKIIWTSQP-ATHPGAMDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.51, ALogP -0.71, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CC(F)(F)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: BMMUKEJAZXQMDF-NQJBNQJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.61, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.48
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2cccc(OC(F)F)c2F)c(=O)n3Cc2c(F)cccc2C(F)(F)F)cc1
InChIKey: YGPMVMMFWAZDOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 725.64, ALogP 6.57, HBA 9, HBD 2, PSA 106.83, QED 0.12
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Nc1ccccc1
InChIKey: WSUACWHDVUDMCC-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.59, ALogP 3.3, HBA 8, HBD 4, PSA 158.19, QED 0.23
Compound (SMILES): CCCCCNCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccsc4c32)cc1
InChIKey: SUYKWODHNHUACU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.64, ALogP 5.9, HBA 6, HBD 2, PSA 68.76, QED 0.29
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)OCC(Cl)(Cl)Cl
InChIKey: XJUOBRQREFSZQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 500.85, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)C[C@]1(CN3CCC1CC3)O2
InChIKey: ODJIFYSKMKGDHC-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCNCC4)n3)ccc2C1
InChIKey: WMACZWSUUNMRLW-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 = 227.25 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.55, ALogP 3.45, HBA 7, HBD 4, PSA 102.41, QED 0.49
Compound (SMILES): CN1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1=O
InChIKey: NXCNMBDRRSLYBU-OKILXGFUSA-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 = 11.66 nM (pChEMBL 7.929999828338623)
Descriptors: MW 434.47, ALogP 3.55, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)CCCCn2cc(C(=O)O)nn2)c1
InChIKey: CBSGPKCRCQYQBC-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.54, ALogP 2.64, HBA 7, HBD 3, PSA 150, QED 0.32
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)CCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: TYCNIAHUXCRTIA-IUXPMGMMSA-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 360.44, ALogP 3.72, HBA 5, HBD 2, PSA 66.38, QED 0.68
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)c(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: OLHUAERUXXMHNN-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)c1
InChIKey: HQUSWISCKAODEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): O=C1Nc2ccc(NCc3c(F)c(F)cc(F)c3F)cc2/C1=C/c1ccc[nH]1
InChIKey: QPWIHEYFKTWAIQ-QPEQYQDCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 387.34, ALogP 4.68, HBA 2, HBD 3, PSA 56.92, QED 0.35
Compound (SMILES): COc1cccc2[nH]cc(-c3cc(-c4ccccc4)oc3-c3ccccc3)c12
InChIKey: YEIMVHHFMFOHPQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 incubated for 3 hrs by SDS-PAGE based gelatin zymography analysis
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.43, ALogP 6.77, HBA 2, HBD 1, PSA 38.16, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5ccccc5)cc4)c3c2)cc1
InChIKey: MBWVRZSHSYMYJZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 475.6, ALogP 6.04, HBA 4, HBD 2, PSA 62.19, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: LYXJJUVABRQDQS-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4COC4)cc3OC)c12
InChIKey: RGYDSPSOEKWGHU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 411.51, ALogP 2.17, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: BSDMEWYLVBCZOO-ONGXEEELSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5ccc(-c6nc7c(C(N)=O)cccc7[nH]6)cc5)cc4)n3)cc2nn1C
InChIKey: FCOPXWHSTOLCAJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 579.67, ALogP 6.49, HBA 8, HBD 3, PSA 130.64, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: LHAJARVQVFJSLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 979.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.46, ALogP 2.87, HBA 7, HBD 3, PSA 103.27, QED 0.29
Compound (SMILES): O=C1CCC(N2Cc3c(ccc(C4CCN(Cc5ccccc5)CC4)c3F)C2=O)C(=O)N1
InChIKey: BYDRGJGXOAEBHE-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.5, ALogP 2.97, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)c(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: BCDTWPYNLQYQJL-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CZQQVTYVWZUYCX-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3cc[nH]c3c2)cc1.[I-]
InChIKey: BFTLAHZGWZVJPD-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(C)CC1
InChIKey: CUVLEQMPWZEMCZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 558.71, ALogP 4.49, HBA 9, HBD 0, PSA 85.61, QED 0.31
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCOCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: FTBFHSBOOZZAAM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.67, ALogP 3.77, HBA 8, HBD 0, PSA 64.24, QED 0.56
Compound (SMILES): CCN(C)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: LVCCZHVUVJNRLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 478.64, ALogP 5.61, HBA 5, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl
InChIKey: AGDIFUCVIHZZLQ-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 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.85, ALogP 2.97, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: JTXHXYXYGGEYBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 698.77, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AMZGOAIFJPPMNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 615.54, ALogP 5.38, HBA 5, HBD 2, PSA 138.81, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCOCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: LGBPBKNNJPNGRN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.7, ALogP 4.58, HBA 6, HBD 2, PSA 70.83, QED 0.35
Compound (SMILES): COCCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: HLDWSTIIQZUYIT-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 352.37, ALogP 2.38, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1cccc(F)c1
InChIKey: RAAHMKJHFGYJHR-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 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)o2)cc1
InChIKey: GANSLSBKCCYMIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 29.54 nM (pChEMBL 7.53000020980835)
Descriptors: MW 375.43, ALogP 2.93, HBA 6, HBD 3, PSA 113.69, QED 0.32
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2nsc3ccccc23)CC1)(c1ccccc1)c1ccccc1
InChIKey: NNHUSJMVRFFWKB-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 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 484.67, ALogP 4.88, HBA 5, HBD 0, PSA 39.68, QED 0.37
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCOC(C)=O)c(=O)c2cc1F
InChIKey: RKYTYRXJHUFWSD-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 522.67, ALogP 5.54, HBA 7, HBD 1, PSA 76.46, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCOCCOCCn2cc(CCC(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H]4NC(C)=O)nn3)O[C@@H]9CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]4NC(C)=O)nn3)O[C@@H]8CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]4NC(C)=O)nn3)O[C@@H]7CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]4NC(C)=O)nn3)O[C@@H]6CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]4NC(C)=O)nn3)O[C@@H]5CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LSDCFWKTANPBFC-OPPINWNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human galectin 3 binding to human A549 cells incubated for 1 hr
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 5472.36
Compound (SMILES): O=C1CC2(CN3CCC2CC3)Oc2c1ccc1ccccc21
InChIKey: HFCLZIJGNOFDCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCNCC3)c2)cc1
InChIKey: JZTJDKUPEDCVKO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.14, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cc1ccc(O)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(CCc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: GCIUVXYMBZUSCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.31, ALogP 3.45, HBA 6, HBD 3, PSA 126.89, QED 0.42
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(OC(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QQTFNQJWRWAZKZ-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 COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 480.44, ALogP 4.41, HBA 5, HBD 1, PSA 96.38, QED 0.59
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN)cc1
InChIKey: PKTBLMABRWRYOS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.51, ALogP 4.08, HBA 6, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(OCc3ccccc3)c12
InChIKey: HJPAZMJTDPKOLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.37, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Br)c(=O)n(CCCCN)c2n1
InChIKey: FEWQJQIZQOZLRR-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 481.19, ALogP 3.76, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C[C@H]5CCCO5)c4n3)c(OC3CCCC3)c2)CC1
InChIKey: AIHPHCPPHHPPQY-AREMUKBSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 615.18, ALogP 6.11, HBA 9, HBD 1, PSA 84.75, QED 0.25
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: FZZRNNZRLOPQDH-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57