lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3(CO)CC3)c2C(N)=O)C(C)(C)O1
InChIKey: NSOMEXTZFRFPTE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.46, ALogP 2.14, HBA 5, HBD 3, PSA 101.65, QED 0.77
Compound (SMILES): CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: ITKFBZZMEVDKEN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.69, ALogP 4.93, HBA 5, HBD 3, PSA 89.51, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3Cl)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: DGLBJRJMJNMNFV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.95, ALogP 7.46, HBA 4, HBD 3, PSA 96.89, QED 0.24
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: GDGPTIYQIKECBZ-HHHXNRCGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 599.68, ALogP 4.89, HBA 9, HBD 3, PSA 134.36, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RLQLOHYXWAOVPL-YIXHJXPBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.43, ALogP 4.47, HBA 6, HBD 3, PSA 129.77, QED 0.21
Compound (SMILES): COC(=O)C1=C(Nc2ccccn2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: AHTKZCGGZBVTQN-LCYFTJDESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.35, ALogP 2.39, HBA 7, HBD 2, PSA 106.2, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIKey: MPOWTURTPVYTNY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 292.38, ALogP 3.79, HBA 2, HBD 1, PSA 52.89, QED 0.94
Compound (SMILES): CCCCCCCCCCC(=O)N1CCC(NC(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: SUEXBZIHJRLECR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.71, ALogP 5.15, HBA 4, HBD 1, PSA 69.72, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Cc2ccccc2)CC1
InChIKey: JKXBYIGLIGCLOH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.47, ALogP 1.77, HBA 5, HBD 1, PSA 83.39, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: IZHZZLVVZUTTMX-ZTYVOHGWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1001.29
Compound (SMILES): Cc1cc(OCCCn2ccc3c(OCC(=O)O)cccc32)cc(C)c1Cl
InChIKey: DDNXZPTXDTWWIS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.86, ALogP 4.84, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): O=C(O)CCn1ncc2cc(Cl)ccc21
InChIKey: LTTLDHFBRZXZKV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.65, ALogP 2.16, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(F)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: MRVTXRYQPMUXJY-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.94, ALogP 2.29, HBA 5, HBD 1, PSA 73.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1F
InChIKey: HTPDHSLXYKMPQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 332.33, ALogP 4.73, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): Fc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: UREICIGVEMYZKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.46, ALogP 4.5, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCc3cn(nn3)CCC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: GMBUKKVXMRMBNP-VTGDPKQBSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to human GST-tagged GRB7-SH2 domain (415 to 594 residues) expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 50 mM phosphate buffer by SPR assay
Measurement: Kd = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1151.18
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)c4ccc(Br)nc4)CC3)nc2c1-c1ccc(F)cc1
InChIKey: ZPEBUNDBUIAHKC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Antagonist activity at mouse TRPC4beta expressed in HEK293 cells co-expressing MOR decrease in DAMGO-evoked intracellular calcium level by Fluo-8-AM dye-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.37, ALogP 4.73, HBA 6, HBD 1, PSA 83.62, QED 0.4
Compound (SMILES): C/C(=N\O)c1cc2cc(Br)ccc2oc1=O
InChIKey: RKYDEELLDNWAII-AWNIVKPZSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using propionaldehyde as substrate in presence of varying levels NAD+ by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.09, ALogP 2.75, HBA 4, HBD 1, PSA 62.8, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KQRDIJJCEPLGDK-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: KKYOZZAUCIMAQW-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.69, ALogP 1.21, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): COc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: CCPBQWVTGQTCJX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 472.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 500.7, ALogP 2.14, HBA 11, HBD 5, PSA 125.87, QED 0.23
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2[C@H]2CCOC2)C1
InChIKey: BPGFXHXXEIUDSE-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.55, ALogP 4.25, HBA 7, HBD 0, PSA 68.42, QED 0.52
Compound (SMILES): Cl.NC1=NC2(CCCC2)N(OCCOc2cccc(C(=O)/C=C/c3ccccc3)c2)C(N)=N1
InChIKey: UQFMIRCOLNWZLC-CALJPSDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 433.51, ALogP 3.11, HBA 8, HBD 2, PSA 115.53, QED 0.38
Compound (SMILES): CCCCCCCCCCc1c(O)c2ccccc2oc1=O
InChIKey: RUFIGTIELQEGJD-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.41, ALogP 5.18, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): CN1C=CC(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: ZEHWEALSPDJLNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 90330 nM (pChEMBL 4.039999961853027)
Descriptors: MW 435.76, ALogP 2.87, HBA 5, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21
InChIKey: VFUKAAVEACENGY-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.57, ALogP 3.56, HBA 8, HBD 1, PSA 103.18, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccccc3)nn1)CC2
InChIKey: ZZVOBIJROAWIHZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 25520 nM (pChEMBL 4.590000152587891)
Descriptors: MW 513.6, ALogP 4.18, HBA 8, HBD 1, PSA 90.74, QED 0.34
Compound (SMILES): O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CC2CC1CO2
InChIKey: LXLLXPHYQFGUGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.25, ALogP 3.73, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): CCCCc1nc2ccc(OCC(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: CZDSYRQPDXITSP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.46, ALogP 3.57, HBA 4, HBD 2, PSA 91.23, QED 0.64
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: XDMUHNCCYHIUIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)CC1
InChIKey: KOECOMMJOGUTEP-CALCHBBNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.47, ALogP 4.44, HBA 6, HBD 0, PSA 71.27, QED 0.74
Compound (SMILES): CC(C)CCSc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HXSANZDBJVNPJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 509.71, ALogP 5.45, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): N#Cc1ccc(N2C(=O)NC3(CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C2=O)cc1
InChIKey: RWAKFZOFLQKOMJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 531.5, ALogP 4.61, HBA 6, HBD 2, PSA 118.01, QED 0.37
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: IVSUIVNGPDHWEH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 370.39, ALogP 5.46, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CCC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: CVBZFHGSKPARIJ-QFIPXVFZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537, ALogP 3.75, HBA 7, HBD 2, PSA 121.93, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@]2(CCC(=O)O2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RILDEVWHTVLHTF-YXVDQPHOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 30 mins in presence of forskolin by luminescence-based HitHunter cAMP assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.48, ALogP 3.14, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CC(=O)C1=CN(Cc2ccccc2C)C=CC1CC1Cc2cc(C)ccc2C1=O
InChIKey: FDNONNIZVXIZQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 5.17, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Cn1ccc2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: RAVNGLZZCRUFSP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.52, ALogP 3.27, HBA 6, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: AVNQOBXMSSFNFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 428.54, ALogP 4.38, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3nccnc23)cc1
InChIKey: QRRSWRCHMCFUTM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 294.31, ALogP 2.36, HBA 5, HBD 3, PSA 87.14, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC[C@]2(c3ccccc3)CC[C@@H](NC3CC3)CC2)cc1F
InChIKey: HBEHFCQVYTUQRI-KJDSRRNHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 534.65, ALogP 5.02, HBA 7, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): CC(CC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1)c1ccccc1
InChIKey: QNKDXBRNEIOPHT-HUSUQQPPSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 538.81, ALogP 6.48, HBA 3, HBD 1, PSA 30.87, QED 0.2
Compound (SMILES): COC(=O)/C=C/Oc1c(OC)cccc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-]
InChIKey: RQQRIKUDJDYWKV-MWNMRNBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 620.66, ALogP 6.01, HBA 8, HBD 0, PSA 117.44, QED 0.07
Compound (SMILES): CC(=O)Nc1onc(C)c1-c1ccc(S(N)(=O)=O)c(C)c1
InChIKey: FLJOQROGTATJAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 872.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 309.35, ALogP 1.56, HBA 5, HBD 2, PSA 115.29, QED 0.89
Compound (SMILES): Cc1nnc(-n2c(-c3ccccc3)nc3cc(Cl)ccc3c2=O)s1
InChIKey: HOYASKMOPAZIKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.82, ALogP 3.87, HBA 6, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccc1
InChIKey: GVRQPZHEXGIECW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 9001 nM (pChEMBL 5.046000003814697)
Descriptors: MW 346.46, ALogP 4.69, HBA 3, HBD 1, PSA 34.03, QED 0.56
Compound (SMILES): Cc1cn(CCCNc2cccc(F)c2-c2ccc(F)cc2)cn1
InChIKey: ZTOCOTRRFDWAIO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 327.38, ALogP 4.64, HBA 3, HBD 1, PSA 29.85, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@](C)(Sc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: JUUZHUMGSOQPFS-RRYOFREYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1239.46
Compound (SMILES): Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1.Cl
InChIKey: SAHJHZDLFHMZMC-IYJPBCIQSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 219.28, ALogP 1.6, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CC/C=C/[C@H]1CC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCC(O)C(=O)NCCCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1
InChIKey: LPSHGEQGAVNRRL-BPPWULTQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacemet of [125I]-alphaBgt from human alpha7 nAChR expressed in rat GH4C1 cells preincubated for 2 to 3 hrs followed by [125I]-alphaBgt addition measured after 5 mins
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 730.05, ALogP 6.37, HBA 10, HBD 4, PSA 147.74, QED 0.06
Compound (SMILES): CS(=O)(=O)NCCN1CCc2c(nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn23)C1
InChIKey: KTMTYCKKAINTFB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 473.56, ALogP -0.49, HBA 11, HBD 2, PSA 143.87, QED 0.48
Compound (SMILES): COc1cc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc(OC)c1
InChIKey: ZHPMKYPXJOGYRU-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.34, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NCc3ccc(F)cc3)c2)n2cncc2c1=O
InChIKey: RXVSPLJQJSYVBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 518.57, ALogP 4.65, HBA 8, HBD 1, PSA 94.7, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)c1c(Nc2ccc(-c3ccccc3)cc2)[nH]c(=O)n(O)c1=O
InChIKey: UZTHYEOALWDMBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.45, ALogP 3.11, HBA 6, HBD 4, PSA 116.22, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)ccc1C
InChIKey: BUJZAIWJPGSGCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.64, ALogP 4.03, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(Nc2nc(-c3cccnc3)nc3ccccc23)ccc1O
InChIKey: PCHNKYFIDKTLKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.35, ALogP 4.05, HBA 7, HBD 2, PSA 114.07, QED 0.32
Compound (SMILES): Clc1ccc2nc(Cc3nnc(-c4ccccc4Cl)o3)[nH]c2c1
InChIKey: YCOVCAZFTSJSEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)cc1
InChIKey: XTYPNHPQYWIBRH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.35, ALogP 4.96, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): COc1ncc(-c2ccc3ncc(NC(=O)CN4CCOCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PESHAFCSMREEAN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 599.62, ALogP 3.66, HBA 9, HBD 2, PSA 131.98, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)N1Cc2ccc(Cl)cc2C1
InChIKey: HOKPQTCLOVSQJJ-QHCPKHFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.97, ALogP 4.77, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(Cl)cc(Cl)c1)(C1CCC1)C(C#N)=C(N)O2
InChIKey: SPNNZCKKJSFKKB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of 5,10-methylene tetrahydrofolate formation catalyzed by SHMT1/2 was indirectly evaluated by coupling with excess MTHFD2, which converts NAD+ to NADH allowing for reaction monitoring by absorption at 340 nm. The reaction was started by addition of serine (1 mM final) to either human SHMT1 or human SHMT2 (2 mcg/mL), and human MTHFD2 (25 mcg/mL) in a buffer of 50 mM potassium phosphate (pH 7.4), 0.3 mM tetrahydrofolate, 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO. Inhibition of initial reaction velocity was determined by adding various inhibitors at different concentrations and monitored as described. IC50 may be calculated based on this assay. For the MTHFD2 in vitro assay, the rate of NADH formation is directly monitored at 340 nm. The reaction is started by addition of 0.125 uM (final) of 5,10 methylene tetrahydrofolate to MTHFD2 (2.5 mcg/mL), 50 mM potassium phosphate (pH 7.4), 7.5 mM dithiothreitol, 1.25 mM NAD+, and 4% DMSO.
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.26, ALogP 4.2, HBA 4, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): CN(c1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(O)c(C(=O)O)c2)cs1
InChIKey: GNJVBXZLFQRIRF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 10568 nM (pChEMBL 4.980000019073486)
Descriptors: MW 405.46, ALogP 2.63, HBA 7, HBD 3, PSA 133.82, QED 0.59
Compound (SMILES): CCCn1c(Oc2ccc(S(N)(=O)=O)cc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: JMNCFECSCPERMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.63, HBA 7, HBD 2, PSA 132.96, QED 0.63
Compound (SMILES): c1ccc2c(OC[C@H]3CCCN3c3ccnc4nccn34)cccc2c1
InChIKey: KZDTUSZNJHGAIW-QGZVFWFLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 344.42, ALogP 3.93, HBA 5, HBD 0, PSA 42.66, QED 0.56
Compound (SMILES): COc1ccc(-c2csc(C(=O)NC3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)n2)cc1
InChIKey: JCICRIWQCKJLIW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 30.25 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.44, ALogP 5.66, HBA 6, HBD 1, PSA 80.76, QED 0.45
Compound (SMILES): Cn1nnnc1[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: LFBCSUBLJDFNLB-MSOLQXFVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.56, ALogP 4.61, HBA 10, HBD 2, PSA 141.8, QED 0.32
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
InChIKey: UXNRHIJPZNNDDJ-VZAVHYRXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at SNAP tagged rat mGlu2 transfected HEK293 cells by TR-FRET assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.33, ALogP -0.07, HBA 5, HBD 4, PSA 138.95, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WELFAQZBXUHRGH-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 K103N mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 514, ALogP 4.3, HBA 5, HBD 3, PSA 121.27, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3ccc(Cl)cc3n2)CCN1
InChIKey: YZRNTUZWKUDHCV-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): CCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)O[11CH3])c1C
InChIKey: WLAVAJOUZGLRDS-KTXUZGJCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 375.53, ALogP 4.95, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccncc4)cc3c21
InChIKey: PFJJWRSPKHRESS-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.4, ALogP 4.79, HBA 5, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: OGNULPYWJCAAHE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.6, ALogP 5.75, HBA 7, HBD 0, PSA 62.06, QED 0.31
Compound (SMILES): Cc1nccn1Cc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: DLWUDLKHEZAEEK-XATISFHKSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.54, ALogP 2.47, HBA 6, HBD 4, PSA 99.41, QED 0.27
Compound (SMILES): OC1CN(C(=S)SSC(=S)N2CC(O)C2)C1
InChIKey: LUDFFWSZIVFLDH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 296.46, ALogP 0.29, HBA 6, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: VGJMDNZGKSVVMK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.62, ALogP 6.37, HBA 4, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2F)ncn1
InChIKey: OQYCSFMEJBOYOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.38, ALogP 4.1, HBA 6, HBD 3, PSA 97.4, QED 0.59
Compound (SMILES): CCc1nc2ccc(C3CCN(S(=O)(=O)CCCN(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: UBTDMKAOXXTVRQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 584.79, ALogP 5.39, HBA 8, HBD 0, PSA 74.05, QED 0.25
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: DLECKXZKHFEHCC-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.59, ALogP 3.33, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
InChIKey: UGKFAPJXEKVBHI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 4683 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.57, ALogP 4.24, HBA 9, HBD 2, PSA 88.09, QED 0.59
Compound (SMILES): O=C(O)C1=Cc2ccc(S(F)(F)(F)(F)F)cc2OC1C(F)(F)F
InChIKey: ANVUBOGVSXRMJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.22, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOC4)c23)CC1
InChIKey: NFLFLOILTJLHFS-KAOCOCSGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.45, ALogP 2.75, HBA 5, HBD 2, PSA 66.07, QED 0.9
Compound (SMILES): CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1cc[n+](C)c1/C=N\O.[I-]
InChIKey: QXUPKICIZNIARY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.58, ALogP 2.63, HBA 5, HBD 2, PSA 90.81, QED 0.15
Compound (SMILES): N#C/C(=N\Nc1ccc(C(F)(F)F)c(Cl)c1)C(=O)c1noc2ccccc12
InChIKey: LDYLGZUBSMGFNY-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.72, ALogP 4.67, HBA 6, HBD 1, PSA 91.28, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)CCc1ccc(Cl)cc1
InChIKey: OORVORQQRFFONK-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 V106A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 371.25, ALogP 3.06, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): O=C(O[C@H](CCO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MNVLLKKYVAHOTB-WTTBNOFXSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 413.37, ALogP 3.11, HBA 5, HBD 1, PSA 67.59, QED 0.77
Compound (SMILES): CCCC(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
InChIKey: NSSISFSUFSPGSK-CJLVFECKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 464.61, ALogP 4.44, HBA 4, HBD 3, PSA 89.87, QED 0.48
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XDCPTKKQNAGZNF-XQFUHLNNSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.72, ALogP 3.94, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cncnc2)c1
InChIKey: XLUQUKJVLXWCSN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 588.63, ALogP 5.72, HBA 6, HBD 2, PSA 90.46, QED 0.29
Compound (SMILES): CC(C)Cc1cc(CNS(=O)(=O)c2cccc3cccnc23)nn1-c1ccc(F)cc1
InChIKey: AEOJHOWLRNVRDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.53, ALogP 4.24, HBA 5, HBD 1, PSA 76.88, QED 0.47
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
InChIKey: MMSHMIINEQXXDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 464.49, ALogP 3.61, HBA 8, HBD 1, PSA 85.81, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JFPVABWUQNRDDL-VBOOUTDYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 676.87, ALogP 3.18, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: DGBPHVJNQKKVIM-DHUJRADRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 650.78, ALogP 6.41, HBA 5, HBD 3, PSA 111.1, QED 0.06