lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CCC(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: CXCSIMPLYXODLP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.34, ALogP 1.7, HBA 4, HBD 4, PSA 121.52, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JDXZFQDDIYUUOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 458.57, ALogP 2.38, HBA 7, HBD 1, PSA 107.52, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1CCCCN1Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nncn2c1
InChIKey: LPDAEFHNLPEGAL-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.48, HBA 7, HBD 1, PSA 88.83, QED 0.41
Compound (SMILES): O=C1NCCn2c(-c3ccccc3)nc3cncc1c32
InChIKey: HGEXZETWBZYAAC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.29, ALogP 1.84, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3sc(Nc4cc(N5CCN(CC)CC5)ncn4)nc3C)cc2)no1
InChIKey: QHKSJWQHGLAARI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CC(O)(C#Cc1cncc(-n2ccc3cnc(N)nc32)c1)c1nccs1
InChIKey: LQVCLEKKDVOCNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 362.42, ALogP 2.11, HBA 8, HBD 2, PSA 102.74, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12
InChIKey: WQDCINSPZVJOTG-UDWIEESQSA-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 reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 349.35, ALogP 3.15, HBA 5, HBD 2, PSA 104.83, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3nnnc3-c3ccc4c(c3)OCO4)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: VGKZGXCDBXNVNV-INELNLMOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 672.91, ALogP 7.63, HBA 9, HBD 1, PSA 108.59, QED 0.26
Compound (SMILES): CCC(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1
InChIKey: WCGVNOXIQYDYLH-LYKKTTPLSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.55, ALogP 2.93, HBA 4, HBD 5, PSA 128.3, QED 0.22
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCCCC3)n2)cc1
InChIKey: RNJQFPNGJZGZIQ-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.63, ALogP 3.37, HBA 8, HBD 2, PSA 113.4, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XGZSERITXNOYIW-IIQPGDIHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1848.08
Compound (SMILES): Nc1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: NALKOUYRPHWQIS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.37, ALogP 3.2, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): O=C(CCc1ccc2[nH]c(=O)oc2c1)N1CCc2nc(NCc3cccc(Cl)c3)ncc2C1
InChIKey: XJUBAULHEIZVMB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.93, ALogP 3.69, HBA 6, HBD 2, PSA 104.12, QED 0.45
Compound (SMILES): CN(Cc1cc2nc(C(N)=O)cc(-c3ccc(F)cc3)c2s1)C1COC1
InChIKey: ILEJAYXRKRCSSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.44, ALogP 3.03, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): N#Cc1ccnc(-c2ccnc(NC(=O)C3CN(C#N)CCO3)c2)c1
InChIKey: UVNCNOZGPKCRPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 334.34, ALogP 1.14, HBA 7, HBD 1, PSA 114.93, QED 0.84
Compound (SMILES): C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: SJYVNEQKHYLYSN-ZORWUYOKSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.48, ALogP 3.68, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: JWRWQGAIWWMMBE-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.48, ALogP 2.44, HBA 6, HBD 2, PSA 118.36, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AMVNDXBEYOQKDS-MFPJKNJCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1541.83
Compound (SMILES): Cc1nc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)sc1C
InChIKey: FBPLZVAYABXLGY-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 437.57, ALogP 2.24, HBA 7, HBD 3, PSA 114.87, QED 0.33
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCC5)n3)cc2F)cn1
InChIKey: XWWVQEYJLIHQAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 4.41, HBA 7, HBD 1, PSA 60.56, QED 0.56
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCC(O)CC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: IORVCIQGMHTKGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.98, ALogP 4.2, HBA 6, HBD 3, PSA 98.58, QED 0.49
Compound (SMILES): c1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)CCO2
InChIKey: CCKRSWQGMZMGMF-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.5, ALogP 3.88, HBA 6, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): COc1cc(-c2nc(-c3ccco3)c(-c3ccco3)[nH]2)cc(OC)c1O
InChIKey: AMFKOLZTODJBMV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.35, ALogP 4.32, HBA 6, HBD 2, PSA 93.65, QED 0.56
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(O/C=C/c3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: GPSBGQWAFUUFJH-OIUYUKGDSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.28, ALogP 3.38, HBA 8, HBD 2, PSA 118.64, QED 0.52
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccc(F)cc2)s1)c1ccc(O)c(O)c1
InChIKey: VYDVDARLGOKJIO-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 436.46, ALogP 4.91, HBA 6, HBD 4, PSA 102.68, QED 0.33
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MTWYESOEBUPDHD-NRQXNWRNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 523.77, ALogP 6.16, HBA 5, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: HGHLANCPLBXYNS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 5.86, HBA 2, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C1CCCCN1
InChIKey: NRQWJAFUJWSXQA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 467.66, ALogP 3.1, HBA 8, HBD 2, PSA 68.79, QED 0.7
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)CN1C(=O)COc2ccccc21
InChIKey: ADBNCWBKEIUOCF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.52, ALogP 2.86, HBA 8, HBD 2, PSA 124.6, QED 0.45
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3CCn4c3nc3c(C)cccc34)nc2n1
InChIKey: LKROTTUYOKMFAJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 1.99, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
InChIKey: VKQBTIMLSDGNLG-QHCPKHFHSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Antagonist activity at rat luteinizing hormone receptor expressed in rat ovary granulosa GLHR15 cell suspension assessed as reduction in agonist-induced cAMP production preincubated for 30 mins followed by agonist solution addition after 30 mins by cell based TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.46, ALogP 5.12, HBA 5, HBD 1, PSA 80.24, QED 0.46
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc1Cl
InChIKey: YRMSRAYOOOQSNW-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.93, ALogP 5.24, HBA 5, HBD 2, PSA 67.76, QED 0.55
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21
InChIKey: FFFOZOQSDJISHN-GXTWGEPZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.44, ALogP 1.11, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: KBEGUMUZYJSLMK-BQYBEJQRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 373.43, ALogP 2.65, HBA 5, HBD 1, PSA 95.69, QED 0.75
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCn3cnc4ccccc43)cc2CN2CCc3ccccc3C21
InChIKey: LMNBPSWANWAFLT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 509.65, ALogP 5.89, HBA 6, HBD 1, PSA 62.63, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIKey: MIFFQWYTBNCBFQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR1 (unknown origin) using sodium d-glucoronate as substrate preincubated for 10 mins followed by substrate addition by UV-spectrophotometry analysis
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.43, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MCIONIFRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using Ulight-CAGAGAIETDKEYYTVKD as substrate after 60 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): CCN(C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1)CCO
InChIKey: PHSPLNDIEIPVGX-VAACGYSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.69, ALogP 5.51, HBA 8, HBD 4, PSA 123.75, QED 0.14
Compound (SMILES): Cc1c(OCc2cccc(Br)c2)ccc2cc(C(=O)O)c(=O)oc12
InChIKey: WXXGZMVQBMWZFD-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.2, ALogP 4.14, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HJCZSXXNGSCTCK-WTANZTACSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 2815.4
Compound (SMILES): CN1CCN(CCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: PRILPLNMVZVZHB-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.91, ALogP 2.27, HBA 8, HBD 2, PSA 105.45, QED 0.62
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1ccc(F)cc1
InChIKey: ZBDSFJOIHKNKDK-CORHXNOQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 4333 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.64, ALogP 7.06, HBA 4, HBD 0, PSA 47.89, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIKey: PCJJPLMBPUZZLK-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 33030 nM (pChEMBL 4.480000019073486)
Descriptors: MW 782.72, ALogP 1.72, HBA 20, HBD 0, PSA 258.7, QED 0.11
Compound (SMILES): O=C(NCc1ccncc1)c1cc(C(=O)c2cccc(F)c2F)c[nH]1
InChIKey: NFOBAXWNXSZSHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.32, ALogP 2.85, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): O=C(C1CCCO1)N1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: XKNLTAOPAMOFSE-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.66, ALogP 3, HBA 5, HBD 0, PSA 39.26, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ZFOXZJHILKEOSX-OVQKSSPKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1613.8
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2cccc(F)c2)CC1
InChIKey: PWYOWTVTNKWSTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 372.46, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CN(C)C(=O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: SGLYTKUAFQGFJG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.57, ALogP 2.97, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C(C)(C)C)CCCC5)n3)cc2F)cn1
InChIKey: HQZXJMBWRQVDEC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 450.59, ALogP 6.02, HBA 7, HBD 1, PSA 60.56, QED 0.41
Compound (SMILES): COc1cc(OC)cc(C(P(=O)(O)O)S(=O)(=O)CC(=O)N(C)O)c1
InChIKey: XELRRDNEFKKXKL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 383.32, ALogP 0.14, HBA 7, HBD 3, PSA 150.67, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: OSCRFGZIFNWYIZ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 540.64, ALogP 3.91, HBA 8, HBD 3, PSA 119.92, QED 0.44
Compound (SMILES): CCCC(=O)NN
InChIKey: FCCCRBDJBTVFSJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 102.14, ALogP -0.22, HBA 2, HBD 2, PSA 55.12, QED 0.29
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc(I)c3)ccc12
InChIKey: OFRHKRCINACDCX-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.28, ALogP 4.61, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): CCCCc1nc(CC(C)C)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GSVWGGILYDYXLP-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 549.78, ALogP 6.8, HBA 5, HBD 3, PSA 84.22, QED 0.19
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2Cc1ncc[nH]1
InChIKey: JMUUUJBIGLJZDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.45, ALogP 2.55, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1ccnn1
InChIKey: RKIUCEIIPSZOJO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 430.52, ALogP 3.3, HBA 8, HBD 1, PSA 103.41, QED 0.37
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Cl)ccc21
InChIKey: HWQDCIWDPIJWPP-QQTULTPQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 823.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 483.94, ALogP 3.73, HBA 5, HBD 3, PSA 133.96, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCC1
InChIKey: LNLZQPLAMPISGJ-BHBXGUOQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 818.93, ALogP 6.3, HBA 10, HBD 4, PSA 193.1, QED 0.14
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)=C/C(=N/O)c2ccccc21
InChIKey: KTOHJXZDSACDCU-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.91, ALogP 4.44, HBA 5, HBD 3, PSA 90.79, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSRICTLXWVLMEL-NMMXZXHFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1718.02
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN(C)C)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: SHKGLQMWHNVALB-FMIVXFBMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 422.53, ALogP 4.19, HBA 7, HBD 1, PSA 68.74, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1
InChIKey: UWHHTYMMCWPLTA-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.52, ALogP 3.04, HBA 5, HBD 4, PSA 116.14, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](N)c1nc2cc(C(C)(C)C#N)ccc2[nH]1
InChIKey: KUEXJRCKDURFOQ-PELKAZGASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 258.32, ALogP 1.74, HBA 4, HBD 3, PSA 98.72, QED 0.78
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: WRQKGLUNOUMFHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 531.64, ALogP 4, HBA 9, HBD 3, PSA 152.63, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: WAQITQBHYGXKTG-YJTWLHSUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1599.82
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
InChIKey: KQLSCFKVJGGIOT-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced TNFalpha production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.32, ALogP 3.09, HBA 5, HBD 2, PSA 96.98, QED 0.45
Compound (SMILES): CNC(=O)c1cc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnc2OC)cn1
InChIKey: OZLQMHHGMBQQOU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.5, ALogP 3.42, HBA 7, HBD 2, PSA 105.68, QED 0.52
Compound (SMILES): COc1cc(C#CC(C)(O)c2nccs2)cc(-c2c[nH]c3cnc(N)nc23)c1
InChIKey: QWIQEGZVTRHXAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.46, ALogP 2.93, HBA 7, HBD 3, PSA 109.94, QED 0.46
Compound (SMILES): CC(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: SVHFOHFXYDMAPK-UHFFFAOYSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.51, ALogP 4.07, HBA 5, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1nc(Cl)ncc1O
InChIKey: MUPNTXYPYTYPGY-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.63, ALogP 3.08, HBA 5, HBD 2, PSA 92.18, QED 0.81
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(N1CCOCC1)C2=O
InChIKey: YZWHPRXLCBWEEP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.76, ALogP 1.87, HBA 6, HBD 0, PSA 65.07, QED 0.84
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc2cc(OCc3cc(OC[C@@H]4CCCN4)no3)ccc2c1
InChIKey: HAGKBIKJRZQZQO-NTISSMGPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 324.38, ALogP 3.54, HBA 5, HBD 1, PSA 56.52, QED 0.75
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NS(=O)(=O)c2ccc(O)cc2)C=C[C@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-BZUAXINKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2nc3ccccc3o2)nc1
InChIKey: IJSQKMVQVAFWDN-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.51, ALogP 5.28, HBA 7, HBD 1, PSA 96.62, QED 0.35
Compound (SMILES): COc1ccccc1CCCn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3
InChIKey: INHCHXDLEAVPGY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 455.58, ALogP 4.39, HBA 7, HBD 0, PSA 73.66, QED 0.57
Compound (SMILES): C=CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCCO[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: INLLKUVHHSNSIZ-RRLKWQEHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 627.86, ALogP 8.42, HBA 7, HBD 0, PSA 104.97, QED 0.06
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: GBHZHHXZBIYARG-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.33, ALogP 3.39, HBA 4, HBD 1, PSA 64.24, QED 0.63
Compound (SMILES): CCC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LNHSRLJNLIACNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.49, ALogP 3.9, HBA 6, HBD 4, PSA 153.36, QED 0.31
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNCCc2ccc(OCCSSCCN)c(OC)c2)cc1
InChIKey: DMFJWPHVIMGYIO-JOCHJYFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T cell membranes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 510.72, ALogP 3.18, HBA 9, HBD 3, PSA 95.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2ccccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: JWBAMUHYRVTJPB-FDAWAROLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 573.63, ALogP 3.7, HBA 10, HBD 1, PSA 151.9, QED 0.13
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIKey: PFXQPLWWBWUKQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2nc(Nc3ccccc3)ncc21
InChIKey: HGNNONNHILOHLR-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.4, ALogP 2.35, HBA 7, HBD 2, PSA 84.97, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H]2SC(NCCF)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: KFXPRXXTEPSSOD-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 266.29, ALogP -1.54, HBA 7, HBD 4, PSA 94.31, QED 0.49
Compound (SMILES): CCCOc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NTLHWTOYJZOKBQ-SANMLTNESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.7, ALogP 5.61, HBA 6, HBD 3, PSA 93.45, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: GWVDWTAHBGFKKT-VROPFNGYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.72, ALogP 2.94, HBA 6, HBD 4, PSA 139.95, QED 0.3
Compound (SMILES): Cc1ccc([C@@H](c2ccccc2)[S@+]([O-])Cc2cncs2)cc1
InChIKey: WMJNCYWJEPGMOC-XMSQKQJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibition of [3H]-MPP+ reuptake preincubated for 5 mins followed by [3H]MPP+ addition and measured after 3 mins by liquid scintillation counting analysis
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)ccc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: WGHMALGADCSSKX-RMKNXTFCSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 30 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.56, ALogP 3.61, HBA 8, HBD 5, PSA 150.29, QED 0.21
Compound (SMILES): CCCCc1nc(C2CC2)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BZLKGVQCIONWMQ-RUZDIDTESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 547.77, ALogP 6.72, HBA 5, HBD 3, PSA 84.22, QED 0.2
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1cccc(-c2ccccc2)c1
InChIKey: JQQMJEZLFVAZMY-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.42, ALogP 5.04, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)N(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: OUNVPBFLGDBHHW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 687.67, ALogP 8.73, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cl.N=C(N)c1ccc(NCc2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: QOCRKSICFCSXRW-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.76, ALogP 3.11, HBA 3, HBD 4, PSA 90.58, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1
InChIKey: PREMOBLXYRGERP-YBEGLDIGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 389.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.4, ALogP 3.51, HBA 5, HBD 1, PSA 75.71, QED 0.8