lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LZJKVSDOJZQQKC-JJJKSZDOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3744.22
Compound (SMILES): CC(C)[C@@H]1/C=C(\Cl)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PRILHZGEUSLPLF-WMKXNLMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to integrin alphaVbeta3 in HDF pretreated for 20 mins followed by vitronectin addition measured after 40 mins by crystal violet staining based assay
Measurement: IC50 = 0.497 nM (pChEMBL 9.300000190734863)
Descriptors: MW 592.1, ALogP -0.05, HBA 6, HBD 8, PSA 215.6, QED 0.11
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cnc(C(=O)N3CCc4ccccc4C3)s2)cc1
InChIKey: OZWVQBAVDFACOK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.56, ALogP 4.5, HBA 5, HBD 1, PSA 79.73, QED 0.53
Compound (SMILES): O=C(NCc1cc[n+](Cc2cccc(F)c2)cc1)c1cc2ccccc2oc1=O.[Br-]
InChIKey: WYWJKSZUOZPSGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.41, ALogP 3.2, HBA 3, HBD 1, PSA 63.19, QED 0.42
Compound (SMILES): CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O
InChIKey: BWRBGHBJBQFFAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 298 residues) (unknown origin) using p-nitrophenylphosphate as substrate after 30 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.51, ALogP 4.84, HBA 8, HBD 4, PSA 142.75, QED 0.27
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)cc3)cc2n1
InChIKey: ARRBRFCSDAQTRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.37, ALogP 5.54, HBA 5, HBD 3, PSA 110, QED 0.32
Compound (SMILES): Cc1nn(Cc2ccccc2F)c(C)c1CN(C)CC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: SATTWQVHIRDRIQ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 34640 nM (pChEMBL 4.460000038146973)
Descriptors: MW 486.59, ALogP 5.19, HBA 5, HBD 2, PSA 66.31, QED 0.3
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-LJQANCHMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: CAGWQUXACULAAI-WLKUZBEYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 incubated for 45 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluorescence based ethoxyresorufin-O-deethylase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.47, ALogP 4.67, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c12
InChIKey: JRFXULLDFVTRIY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.47, ALogP 4.49, HBA 8, HBD 2, PSA 106.68, QED 0.44
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3ccc(C(C)C)cc3)cccc21
InChIKey: DQGJSGCXFJOAAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.5, ALogP 4.87, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): COC(=O)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O
InChIKey: HHMQHLDMDAEPGH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 313.31, ALogP 2.04, HBA 5, HBD 2, PSA 87.07, QED 0.83
Compound (SMILES): Cc1cc2[nH]ncc2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: IRMJEKARXQRXOY-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1cccc2ccccc12
InChIKey: UVRXMGICDWZBSS-YQTLKADXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus Taiwan/3446/2002 (H3N2) neuraminidase activity using fluorogenic substrate MU-NANA pre-incubated for 30 mins before fluorogenic substrate addition and measured after 1 hr by spectrofluorometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.58, ALogP -0.47, HBA 9, HBD 8, PSA 201.3, QED 0.12
Compound (SMILES): CCCc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1
InChIKey: FZTAXYPIZMGGRY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.47, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)N4CCc5[nH]nnc5C4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: KLTYKZYRGMOAQZ-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 533.47, ALogP 1.94, HBA 8, HBD 2, PSA 153.54, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(N)=O)ccc43)nc2N1c1ccn(C)n1
InChIKey: VJEHJUWRIDMKNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 384.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 430.47, ALogP 2.15, HBA 8, HBD 1, PSA 115.17, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: YFNXMXTXMLFSAL-YZSQISJMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 58140 nM (pChEMBL 4.239999771118164)
Descriptors: MW 420.56, ALogP 3.4, HBA 5, HBD 2, PSA 68.17, QED 0.56
Compound (SMILES): CCC[C@H](C(=O)O)[C@@H]1CS1
InChIKey: DPJUOMZQCPAWGT-WDSKDSINSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 2 mins followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 31860 nM (pChEMBL 4.5)
Descriptors: MW 160.24, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1F
InChIKey: VMJJTYROZWSNFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-SPIQOUAPSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 683.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1111.32
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-WOHWVRMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
InChIKey: UISZEPPPNAJTCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 313.16, ALogP 0.36, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): O=c1[nH]c2sc(Cc3ccccc3)cc2c(=O)n1O
InChIKey: BATRIMGMBZXTOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 274.3, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-QFIPXVFZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F
InChIKey: GREQBABHNZHCOV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.64, ALogP 4.52, HBA 4, HBD 1, PSA 63.6, QED 0.73
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2ccccc2Cl)cs1
InChIKey: MKTBFICPTYRWDG-CQSZACIVSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.93, ALogP 4.33, HBA 5, HBD 1, PSA 79.73, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccc(Cl)cc3)cc1C(C)=O)C2=O.[Br-]
InChIKey: NWLPPPGDCFIINB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.94, ALogP 4.87, HBA 3, HBD 0, PSA 47.25, QED 0.41
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1
InChIKey: QQIVUNFCAOZJSD-KWQFAZJVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.62, ALogP 6.15, HBA 5, HBD 2, PSA 93.94, QED 0.32
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)NN)cc2OC(C)C)c(Cl)c1Cl
InChIKey: LKANJKYGMUDVFZ-JTQLQIEISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 456.33, ALogP 2.78, HBA 5, HBD 5, PSA 138.34, QED 0.25
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1Cl
InChIKey: SXZDEMGBLDUORL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.75, ALogP 4.69, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: KQXLDCJHTCXEGO-HIXSDJFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 894.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.42, ALogP 3.39, HBA 6, HBD 2, PSA 118.69, QED 0.37
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIKey: PVNAWYXFTDKNNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)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: UVSRJXRAXIQADB-SEYMPETLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1623.93
Compound (SMILES): Nc1nc(NCc2ccco2)nc2sc(-c3ccco3)nc12
InChIKey: NATVMWFSRHVEGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.34, ALogP 3.13, HBA 8, HBD 2, PSA 103, QED 0.6
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2.O=C(O)c1ccccc1O
InChIKey: IURNUQXLRLZNBM-YLAFAASESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Cl)cc2)cc1
InChIKey: SFWIHNHXPKXHSQ-NJNXFGOHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 330.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478, ALogP 3.59, HBA 6, HBD 2, PSA 118.69, QED 0.4
Compound (SMILES): CN1CCC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SFLYRZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-QGZVFWFLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): Cc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: NYFSUUCVQJLVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 188.23, ALogP 2.11, HBA 3, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): COc1cc2ccn(CCCCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: TWIPDOQQXDCJOF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 999.6 nM (pChEMBL 6)
Descriptors: MW 541.65, ALogP 5.31, HBA 8, HBD 3, PSA 120.28, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: JAGFPSIPGFTGJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: XUBZOZYLZHVGPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: DGRRNGIZMFWSTP-GGEVAVOISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 16.16 nM (pChEMBL 7.789999961853027)
Descriptors: MW 3428.77
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4c(nn3C)CCC4)c12
InChIKey: UTUWSIJTBRMJLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 443.51, ALogP 4.67, HBA 8, HBD 2, PSA 106.68, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(N4CCNCC4)nc3)cc2c1SCC
InChIKey: SIZRNVXQSLEWDX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.58, ALogP 3.91, HBA 8, HBD 1, PSA 76.58, QED 0.41
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(Cl)cc2)C/C1=C\c1ccc(Cl)cc1
InChIKey: NAQPRTABUZMXQG-OQLLNIDSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.25, ALogP 3.91, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: USNIXZKOXXTWET-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.3, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.86
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCc4nn[nH]n4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NGMMYLUHCOHSOR-ZWECCWDJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.66, ALogP 4.4, HBA 5, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HCIUKWLXWGPXBC-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.52, ALogP 2.35, HBA 4, HBD 3, PSA 93.45, QED 0.64
Compound (SMILES): C[C@H](c1ccco1)N(C)CC(=O)N1CCC(C(N)=O)CC1
InChIKey: GTINSSLTJHHVLR-LLVKDONJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.37, ALogP 1, HBA 4, HBD 1, PSA 79.78, QED 0.88
Compound (SMILES): O=C(Nc1ccncc1Br)OCCCCCNCc1ccccc1
InChIKey: GYKWZSDTWSSKLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.3, ALogP 4.35, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1c1ccn(C)n1
InChIKey: XFHCCTMTQFFLCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.53, ALogP 1.75, HBA 9, HBD 2, PSA 125.35, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccccn4)CC3)cc2)cn1
InChIKey: IGPOWTGUXPTYAG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.5, ALogP 2.75, HBA 6, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc([N+](=O)[O-])cc12
InChIKey: ZPWWLPUPOAKDSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.29, ALogP 3.35, HBA 6, HBD 0, PSA 91.17, QED 0.32
Compound (SMILES): C[C@@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5ccco5)ccc43)c3ccccc3)cc2)CC1
InChIKey: WVOFZQPJICMMLE-MVJHLKBCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.66, ALogP 5.09, HBA 6, HBD 2, PSA 81.06, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XIHRLPCQIQFERN-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 391.49, ALogP 2.18, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1N
InChIKey: VOFMQYIALBSDFI-TXEJJXNPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system by ATP-site competition binding assay based KinomeScan assay relative to control
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.48, ALogP 3.56, HBA 7, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C[C@@H]2COC[C@@H](C1)N2C(=O)OC1(C)CC1
InChIKey: OOEDDQOUAOPIDQ-HUUCEWRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 0.427 nM (pChEMBL 9.369999885559082)
Descriptors: MW 536.58, ALogP 3.07, HBA 10, HBD 1, PSA 129.18, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AHHXRXLMTZQNGR-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1139.37
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1
InChIKey: QLYDQQVNJKMVGM-JOCHJYFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.51, ALogP 3.57, HBA 5, HBD 3, PSA 126.26, QED 0.33
Compound (SMILES): O=C(CCCCCCN1C(=O)NC2(CCCc3ccccc32)C1=O)NO
InChIKey: KHXZULLQDRTNGQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells after 72 hrs by ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 359.43, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: BFSKEMNZFARJEG-UAOJZALGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated contractions
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.53, ALogP -0.68, HBA 6, HBD 5, PSA 167.85, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccc(F)cc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: SKJWEUWCEOAWSV-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.57, ALogP 4.25, HBA 6, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCCO
InChIKey: RTYBJAJUHLHGKX-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.64, ALogP 3.06, HBA 7, HBD 4, PSA 137.32, QED 0.17
Compound (SMILES): CCN(c1cc2oc(C#N)cc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GWWPLMJVLCHYQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 478.55, ALogP 3.55, HBA 7, HBD 2, PSA 120.59, QED 0.53
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: YSCCRBXMBUUEFB-OFQRWUPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 1.02, HBA 6, HBD 2, PSA 106.98, QED 0.51
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NCCCO
InChIKey: BGSMYQXGSBZQKC-UQZHZJRSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal FLAG-tagged human CB2 receptor transfected in human HTLA cells assessed as induction of beta-arrestin-recruitment after 8 to 14 hrs by bright-glo luminescence based assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.59, ALogP 5.17, HBA 3, HBD 2, PSA 61.86, QED 0.2
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)C)cc2)[C@H]1NC(C)=O
InChIKey: URODAWJQKIEOPJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 417.55, ALogP 2.7, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(Nc4ccccn4)CC3)c2[nH]1
InChIKey: IAGGXQNHJXFASP-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 400.41, ALogP 4.24, HBA 5, HBD 2, PSA 80.63, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3cc(N=[N+]=[N-])c4ccccc4n3)CC1)C2
InChIKey: ZOGKYTDDIJKAQP-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 469.55, ALogP 5.77, HBA 6, HBD 0, PSA 100.42, QED 0.2
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2C[C@@H](C)OCC2=O)CN1
InChIKey: GYUIOXAWQCUIFC-YOSAUDMPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.65, ALogP 2.35, HBA 6, HBD 1, PSA 78.01, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: XYWQQERKAQJIOI-MLVNUKJNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1492.91
Compound (SMILES): O=S(=O)(c1cc(F)c(O)c2ncccc12)N1CCCC1
InChIKey: HKRVLLQKYWVTID-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.32, ALogP 1.86, HBA 4, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1
InChIKey: ISVVPPOKPVDMHF-LWEQDFGKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 614.09, ALogP 7.63, HBA 6, HBD 2, PSA 123.02, QED 0.18
Compound (SMILES): CCCN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: POGJVVQOXXGKAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 626.8, ALogP 4.26, HBA 9, HBD 0, PSA 91.34, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)C)cc3)C[C@@]21C
InChIKey: SCQOSSNZZUQQAV-ZHAKMVSLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 428.62, ALogP 6.46, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COc1nc(F)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: NWSUDJQTTGDPIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in Th2 cells coexpressing CD45RA+ assessed as inhibition of CCL22 induced chemotaxis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.17, ALogP 2.73, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c2)c1
InChIKey: NBOMIQZITNLNJQ-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FXH2
Assay: Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.46, ALogP 1.51, HBA 6, HBD 3, PSA 128.17, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)cc1
InChIKey: GDFKKDSIDFERIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 447.48, ALogP 5.35, HBA 3, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@H](O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-GFCCVEGCSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3F)cc21
InChIKey: JSADKAUCLOIJDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-OFNKIYASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)cc2)cc1
InChIKey: UQZVJUDMJCTDEV-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.41, ALogP 0.35, HBA 8, HBD 6, PSA 169.02, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: RBGIHHXKQYNDID-OUWAESALSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1436.81
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCc2ccccc21
InChIKey: TWPGHYFSKAWVGL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 348.36, ALogP 4.45, HBA 4, HBD 0, PSA 76.59, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCc2ccccc21
InChIKey: LBAPJZXPMNVOTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 337.81, ALogP 5.19, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YLGBZXMOCLUOKZ-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 >= 89700 nM (pChEMBL 4.046999931335449)
Descriptors: MW 415.54, ALogP 3.3, HBA 3, HBD 4, PSA 89.94, QED 0.39
Compound (SMILES): CO[C@H]1O[C@H](CS(=O)(=O)CCCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXVWBHINTPXQCH-SPFKKGSWSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.39, ALogP -3.27, HBA 8, HBD 6, PSA 175.19, QED 0.16
Compound (SMILES): Fc1cccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)c1.[Br-]
InChIKey: QSCRZHUPDQTSDB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(N3CCN(C4CCCC4)CC3)ccc12
InChIKey: QAFQNYQSHKJJPP-WXVAWEFUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 445.61, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.64