lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CCC1
InChIKey: VRZYWQDMGPXURI-ZIMIRHEFSA-N
Target: Peroxiredoxin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P32119
Assay: Inhibition of recombinant PRDX2 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.78, ALogP 6.76, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCOCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: LPNYPGSVVFRVQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 562.12, ALogP 4.36, HBA 9, HBD 2, PSA 111.19, QED 0.26
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(CO)c3)cc12
InChIKey: LWQCQOGXFTTXLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ccncc13)NC2(C)C
InChIKey: PQNYPKCHNNNVEP-SUMDDJOVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)c(Cl)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: HJTOLIIILLCOFK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 559.05, ALogP 7.06, HBA 5, HBD 2, PSA 71.03, QED 0.26
Compound (SMILES): CCC(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: UXMQDEVKUHYBOL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCCCC1
InChIKey: CMPBIALPWFHSMB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.5, ALogP 6.04, HBA 4, HBD 0, PSA 50.75, QED 0.36
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: FEQUYKBTEQXJQA-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 421.95, ALogP 2.7, HBA 7, HBD 1, PSA 71.64, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: RCNGQOHVHFXGHM-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.41
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C#Cc2ccccc2)c2oc3ccccc3c12
InChIKey: MFRKHXAESYMEHF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.3, ALogP 5.21, HBA 2, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): O=C(NCCO)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(O)cc1
InChIKey: LJMIZTSHKOKOFB-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.07, HBA 4, HBD 3, PSA 89.87, QED 0.78
Compound (SMILES): N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
InChIKey: AIDJSSPSMPDBMV-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: UCHL1 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 to be 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01 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. UCHL1 was diluted in reaction buffer (20 mM Tris, pH 7.5, 100 mM NaCl, 0.05% Tween 20, 0.5 mg/ml BSA, 5 mMbeta mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted UCHL1 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 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.35, ALogP 2.93, HBA 4, HBD 1, PSA 76.02, QED 0.82
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1F
InChIKey: GKAAMYUEJAVTIU-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 383.43, ALogP 5.49, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(-c2n[nH]c3c(CN4CC[C@H](F)C4)cc(C(F)(F)F)nc23)c1
InChIKey: GOWDNSPFZXUODG-KDOFPFPSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) measured for 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.51, ALogP 4.66, HBA 6, HBD 1, PSA 75.52, QED 0.4
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1.Cl.Cl
InChIKey: FREDFJUZUAJAMU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.94, ALogP 4.43, HBA 5, HBD 1, PSA 51.38, QED 0.62
Compound (SMILES): CCOc1cc(CN2CC(CNc3ccc(C(=O)O)cc3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: DNLQWOYSRGUZIX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.56, ALogP 5.53, HBA 5, HBD 2, PSA 71.03, QED 0.38
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc3c2)cs1
InChIKey: WDVHPSQMJIPJFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.41, ALogP 6.27, HBA 3, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1
InChIKey: CCCDVISPDWKGMO-HMXCVIKNSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.61, ALogP 3.83, HBA 8, HBD 2, PSA 117.79, QED 0.5
Compound (SMILES): CN1C(=O)C(=Cc2ccc(S(N)(=O)=O)cc2)C(=O)N(C)C1=O
InChIKey: UNJOGMGWOARMQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 323.33, ALogP -0.23, HBA 5, HBD 1, PSA 117.85, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SVJFIIMJBUFFGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 490.56, ALogP 2.19, HBA 6, HBD 2, PSA 144.07, QED 0.44
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
InChIKey: HFSVXODZAAUHDB-RTHCMUBDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 677.71, ALogP 5.01, HBA 10, HBD 1, PSA 167.21, QED 0.21
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4cccc(F)c4)c3c2)c1
InChIKey: WEZVKEITIKLEOX-QFIPXVFZSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.51, ALogP 4.92, HBA 4, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): CN(C)C1CN(Cc2ccc(NC(=O)c3ccc(OCCC(F)(F)F)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1
InChIKey: KLHLSKWJVKEYCK-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of human recombinant TMPRSS2 using Boc-Gln-Ala-Arg-AMC as peptide substrate pre-incubated with compound for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 534.46, ALogP 4.94, HBA 6, HBD 1, PSA 87.95, QED 0.28
Compound (SMILES): COc1ccccc1C1=Nn2c(Cc3ccccc3Nc3c(Cl)cccc3Cl)nnc2SC1
InChIKey: FVRCIDOILZVWPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 2 mins by fluorescence based analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 496.42, ALogP 6.29, HBA 7, HBD 1, PSA 64.33, QED 0.34
Compound (SMILES): NCC(=O)NCCCCCCn1cc(-c2ccccc2)cn1
InChIKey: HYBCPMVURBJLFA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.41, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: OJXFDMFXQLTAAE-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.61, ALogP 4.11, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)cn2)c2ncn(C)c2n1
InChIKey: UEFBECCKJTVZES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.48, ALogP 3.31, HBA 10, HBD 1, PSA 114.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3CC[C@@H]2C3)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: RUOOPCGDTPSIEK-WGDHNJGHSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.74, ALogP 0.63, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(C)c(c2)OC/C=C\CN3)CC1
InChIKey: UEMPFKOYBHCUIG-QVIWBNHYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 535.69, ALogP 3.64, HBA 8, HBD 4, PSA 120.51, QED 0.38
Compound (SMILES): Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: KDMKQNJDFWYSKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(C(F)(F)F)cn2)c2c(N)ncnc21
InChIKey: GZHISBWYDUELRD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human PERK
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2Cl)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ORZUFNOOMDCXOS-KDXMTYKHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC(=O)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: POJHTBPZGFZWSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 16510 nM (pChEMBL 4.78000020980835)
Descriptors: MW 318.38, ALogP 4.3, HBA 4, HBD 1, PSA 65.21, QED 0.73
Compound (SMILES): CCOc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: DDLUWDDOVUWIEF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 338.41, ALogP 4.47, HBA 5, HBD 2, PSA 67.51, QED 0.72
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-NXEZZACHSA-N
Target: Hypoxanthine-guanine-xanthine phosphoribosyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate FCR-3 / Gambia)
UniProt: P20035
Assay: Inhibition of Plasmodium falciparum HGXPRT by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): CC1(C)Cc2c(c3cc(F)ccc3n2Cc2ccc(C(=O)NO)cc2)C(=O)C1CN1CCOCC1
InChIKey: YDRUSAYWVUVFBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 479.55, ALogP 3.66, HBA 6, HBD 2, PSA 83.8, QED 0.43
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVIADIKKTBFNCC-SVMMDPMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CC(N4CCCC4c4ccccc4C4CC4)C3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FUPPZJBPDAYDPY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 868.03, ALogP 8.79, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: JHZJBMRRFXYWAC-MEFIJNBOSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 833.94, ALogP 5.43, HBA 11, HBD 1, PSA 145.98, QED 0.23
Compound (SMILES): O=C(CCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: QHCZQBPIZLCCPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 586.75, ALogP 6.98, HBA 7, HBD 3, PSA 99.1, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QPAVDBKPIQERNE-UJIQNNOBSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3186.68
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: LFZSIMYZENEGOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 509.74, ALogP 8.58, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CCCCCC3)cc2)s1
InChIKey: PKUGSZYKMUNMDC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 450.58, ALogP 4.18, HBA 6, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): Cc1cc2[nH]c(C(=O)N3C[C@@H](C)CC[C@@H]3c3ccccc3)cc2nc1N
InChIKey: XXASQJVMNIVNCI-ORAYPTAESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by automated patch clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.45, ALogP 4.07, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)OC
InChIKey: USRIDQGNNQPOHX-DNVCBOLYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C#CCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCS(=O)(=O)CCCN(C)C
InChIKey: OAQBMRDGOXAQTK-SFTDATJTSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: IC50 = 32.44 nM (pChEMBL 7.489999771118164)
Descriptors: MW 413.62, ALogP 3.82, HBA 5, HBD 0, PSA 63.68, QED 0.21
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1F
InChIKey: NKFUIMGRUNQWSP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.37, ALogP 5.19, HBA 4, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C1NC(=O)C(Cc2ccc3nccc(-c4ccncc4)c3c2)S1
InChIKey: CIYSXNZXVUDYKU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human OVCAR-8 cells assessed as reduction in pAKT level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.39, ALogP 3.19, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: SJXIJJJBKYJBIP-KXZRCVDZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.64, ALogP 1.27, HBA 7, HBD 4, PSA 154.72, QED 0.44
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(COCc5c(-c6c(F)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: JWCNUBLRZLPOLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 550.03, ALogP 6.63, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: SJNDJZYRGBLNMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 485.34, ALogP 6.4, HBA 4, HBD 3, PSA 98.04, QED 0.31
Compound (SMILES): C[C@@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-XOWTYJCDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: GPWFRSVHKBGUBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.63, ALogP 7.07, HBA 7, HBD 2, PSA 103.59, QED 0.2
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OC)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC.N
InChIKey: PEMXKWVQECXRDN-YKFPZJRISA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to cPLA2-alpha using POPC as substrate assessed as equlibrium dissociation constant by SPR analysis (Rvb = 47 +/- 30 10^-8M)
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 631.92, ALogP 10.33, HBA 4, HBD 3, PSA 105.09, QED 0.04
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
InChIKey: WPSQITLDKMIIOJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 605.66, ALogP 5.63, HBA 8, HBD 3, PSA 138.02, QED 0.19
Compound (SMILES): CN1CC(C(N)=O)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: ZUIUQTGPMGXLBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 414.81, ALogP 2.89, HBA 4, HBD 2, PSA 75.79, QED 0.79
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OTVBXAWBCYIDNS-KFVILGJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1191.41
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3F)ncnc2cc1OC
InChIKey: ZPFGHSBGKQIRIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 6.01, HBA 6, HBD 3, PSA 114.47, QED 0.33
Compound (SMILES): OCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIKey: FAUVGWZEHNGPFI-VXKWHMMOSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.61, ALogP 3.22, HBA 10, HBD 2, PSA 106.43, QED 0.37
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2nc[nH]c2c1)C(=O)NCc1ccccc1
InChIKey: QSOANCWMQYCQPM-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 440.94, ALogP 2.56, HBA 4, HBD 5, PSA 122.76, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3CC[C@@H]2C3)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZHMAROMAJEEDG-VGMFXRGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.66, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CC(C)N(C)C(=O)c1cnc2nc1Nc1ccc(C#N)c(c1)OC/C=C\CN2
InChIKey: GVFZDWSYRPXQDB-PLNGDYQASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.44, ALogP 2.93, HBA 7, HBD 2, PSA 103.17, QED 0.77
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN(C)C)cc4)cc3c21
InChIKey: WHPSNGOGYDRWMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 4.47, HBA 6, HBD 0, PSA 52.29, QED 0.42
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: KNFARXVTOTYHMG-IZZNHLLZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 552.12, ALogP 4.45, HBA 5, HBD 2, PSA 105.54, QED 0.26
Compound (SMILES): Nc1nc(-c2ccco2)nc2c1nc(-c1ccco1)n2[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: JFKRMUAVFJYHNX-KGBXAXFASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.34, ALogP 1.18, HBA 10, HBD 3, PSA 145.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: JZNULZCLKROVLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.75
Compound (SMILES): CCOc1ncc2cc(-c3ccc4c(c3)N3CCCC3CO4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: LLNOSMJAMABNMK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Induction of MAT2A degradation in human HCT-116 cells preincubated for 4 hrs followed by 1.0 MHz, 0.8W/cm2 ultrasound treatment for 0.5 mins by Western blotting assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 506.51, ALogP 4.81, HBA 8, HBD 0, PSA 78.71, QED 0.37
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-HBILRMSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 53.08 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C(C)C)c1)NC(=O)C2=C(C)C
InChIKey: BDCSETNICPMAGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.56, ALogP 4.69, HBA 6, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3cccc(F)c3)ccc(O)c2N1
InChIKey: UDXFHUVAMTVKNL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 346.36, ALogP 1.73, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccnc2)cc1)C(N)=O)C(C)(C)C
InChIKey: FBFZRAAQUURIAA-BXXSPATCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 509.61, ALogP 0.77, HBA 6, HBD 4, PSA 154.72, QED 0.41
Compound (SMILES): Cc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: CRLFCKNBDNTEBA-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 579.1, ALogP 7.03, HBA 7, HBD 2, PSA 92.27, QED 0.17
Compound (SMILES): CO[C@]1(C(=O)N[C@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-KFDHSVMUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET V804L Gatekeeper Mutant Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of mutant RET (ProQinase 1096-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKDDIYFFFG-NH2) and 10 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GZBHUQSKGLDPFR-LVBUJRILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1156.32
Compound (SMILES): Cc1cc(CNc2ccccc2)cc(C)c1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ZEZCOKVXQVYETH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.53, ALogP 5.31, HBA 5, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)OC)cc3)nc3ccccc3c2[nH]1
InChIKey: RRAWJMGEFWTBKL-SAPNQHFASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.56, ALogP 6.72, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(C)c3c(=O)[nH]c(=O)[nH]c3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: GFXPOQIUSKLVDY-IBGZPJMESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.35
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=S)n2cncn2)CC1
InChIKey: PONIFPWSLBYJST-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3.11, HBA 7, HBD 0, PSA 72.72, QED 0.42
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: HTNHXOPIEJQITI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 257.33, ALogP 2.82, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H]4C[C@@H](NC(=O)c5c[nH]nn5)CN4C(=O)c4cnoc4C4CC4)C(=O)O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: LPWCJLPWADSPOW-MATHUIJASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1004.97
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(=O)NC5=O)nn34)cc2)CC1
InChIKey: UMMNIAUFUJLWSP-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.5, ALogP 2.47, HBA 8, HBD 1, PSA 82.84, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: QZISTFIOPIRGSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA IX assessed as inhibition constant by stopped-flow instrument based assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 447.54, ALogP 5.25, HBA 7, HBD 0, PSA 79.38, QED 0.24
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)NC2
InChIKey: SRUXQNNPEVMXJL-GHAYHXEXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (1-212) (unknown origin) using BIOTIN-AHXAHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 802.97, ALogP 4.51, HBA 8, HBD 6, PSA 175.99, QED 0.17
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1F
InChIKey: QPDPAWXTOAVKLC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to recombinant his tagged GAK (unknown origin) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 429.48, ALogP 3.13, HBA 7, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): CNc1nc(-c2ccc(I)cc2)nc2ccccc12.Cl
InChIKey: KROHYNBXFMQEIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 27.41 nM (pChEMBL 7.559999942779541)
Descriptors: MW 361.19, ALogP 3.94, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): FC[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: LMPMIUFHDQUNNG-BXWFABGCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 426.92, ALogP 5.11, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: ZGBGXAPCCQKQFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 400.49, ALogP 2.52, HBA 6, HBD 2, PSA 115.04, QED 0.61
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCC2
InChIKey: VDIXWVWHBLRRSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.78, ALogP 4.75, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: QZMQBBJSKBMVQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 442.57, ALogP 2.55, HBA 6, HBD 2, PSA 115.04, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CN2
InChIKey: OUOIQYPGNJQHIR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.41, ALogP 2.3, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC(C)(C)C(=O)O)C2)c(OC(F)F)n1
InChIKey: VHNLQFGFTLVHOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.55, ALogP 4.33, HBA 5, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccccc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)CC2)cc1OC
InChIKey: IZLHVPYAKRKOKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 618.69, ALogP 5.64, HBA 8, HBD 2, PSA 113.35, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CN/C=C/C(=O)/C=C/c2cc3ccccc3oc2=O)cc1
InChIKey: KTBNDQCZXDKUFN-NJHWEWLZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.45, ALogP 2.33, HBA 6, HBD 2, PSA 119.47, QED 0.46