lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCC(O)CC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: NALWMZYTFWRYDL-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.44, ALogP 1.02, HBA 6, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): O=C(O)c1cccnc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: DODWFRAMXPAEHC-JTSKRJEESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.54, ALogP 4.93, HBA 4, HBD 2, PSA 82.53, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(SCCc1ccncc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: AFFPRLUVVPMAGG-WRRGMSIYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 13243.9 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1204.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)NC1=O)C2
InChIKey: QOWBVKQSFCSJAK-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Br)ccc32)cc1
InChIKey: LEFWFFJQECKXBO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.42, ALogP 4.25, HBA 6, HBD 3, PSA 122.99, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(O)c2ncccc12)N1CCc2c(Cl)cccc21
InChIKey: LTQVTTNJIUSADS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 360.82, ALogP 3.35, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)CCc3ccc(F)cc3)nn2)CC1
InChIKey: JYYVGJAXOQEJGE-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 468.55, ALogP 3.25, HBA 6, HBD 0, PSA 83.47, QED 0.5
Compound (SMILES): CNC[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccc(C)cc3)[C@H](c3ccc(C#N)cc3)C2)CC1
InChIKey: LVHJSGSYCHAJLU-PZYJALBSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.58, ALogP 4.6, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2n[nH]cc2Nc2ncnc3[nH]ccc23)cc1
InChIKey: AVMGEAZKDWAZIC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 404.48, ALogP 3.52, HBA 6, HBD 4, PSA 114.62, QED 0.36
Compound (SMILES): COC(=O)[C@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@]3(CC[C@@H]21)CO3
InChIKey: WPPXMDJDQZGTPO-UMFQDUJDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.6, ALogP 5.61, HBA 6, HBD 0, PSA 78.02, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: UMXGEHYOEYQVSN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 594.67, ALogP 4.1, HBA 10, HBD 1, PSA 138.07, QED 0.27
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCc4ccccn4)cc3)c12
InChIKey: NKERSCIZJJSCTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 4079 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.41, ALogP 3.65, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): COc1cccc(C#CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IQHZKJBGPRBZRP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.29, ALogP 1.75, HBA 1, HBD 0, PSA 9.23, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)CCSc1cccc2cccnc12
InChIKey: VXJBIOGZZWHALT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 338.43, ALogP 4.36, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1
InChIKey: MHACFZWEKUXCNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 296.73, ALogP 4.02, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): N=C1NCCN1CCc1cccc(Br)c1
InChIKey: ZDCPTEUZZKMXSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 268.16, ALogP 1.83, HBA 1, HBD 2, PSA 39.12, QED 0.88
Compound (SMILES): COc1ccc([C@@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: DSZKDRPMIXOLCO-FQEVSTJZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 527.04, ALogP 7.58, HBA 5, HBD 0, PSA 36.28, QED 0.23
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC(F)(F)CC2)cc1
InChIKey: GSFXBCQRQXGHPJ-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 509.5, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CC(=O)N(C)C
InChIKey: XXQBTAPKFINNKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 278.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 539.64, ALogP 4.45, HBA 8, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CCN1C
InChIKey: KHEMWLCBEWRTAE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): CCCc1nnc2sc(-c3cccc(OC)c3)nn12
InChIKey: ZXLBNZLJZTWXRS-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 7456 nM (pChEMBL 5.130000114440918)
Descriptors: MW 274.35, ALogP 2.81, HBA 6, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)COCCOCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: UMAIGRRCSCLBPX-UUWRZZSWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 788.9, ALogP 4.06, HBA 13, HBD 4, PSA 191.15, QED 0.07
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)c(C2CC2)cc1-c1ccc(F)cc1
InChIKey: SOLXXHQTAPKIAZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.63, ALogP 5.24, HBA 6, HBD 1, PSA 74.6, QED 0.54
Compound (SMILES): COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(=O)O)c(Cl)s2)cc1
InChIKey: LBGJOPLJDBUTRE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 545.07, ALogP 5.78, HBA 9, HBD 2, PSA 114.3, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cccc(Cl)c3)no2)cc1
InChIKey: UCZLCCZFNICGRG-LGUFXXKBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 406.87, ALogP 5.47, HBA 6, HBD 1, PSA 91.28, QED 0.34
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2cc(O)ccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: JGTNYZZAWNLQHU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 420.43, ALogP 2.01, HBA 6, HBD 3, PSA 115.11, QED 0.44
Compound (SMILES): CCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: ACEKXGRKUIQUIE-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 309.4, ALogP 0.86, HBA 5, HBD 2, PSA 90.98, QED 0.85
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3nccn3C)c2c1N
InChIKey: GPRBWEBJLQKFDL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 417.59, ALogP 4.31, HBA 8, HBD 1, PSA 92.68, QED 0.47
Compound (SMILES): CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CC)N4CCN(C)CC4)cccc23)n1
InChIKey: MFLOYXVMLPUWDM-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation incubated for 2 hrs
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 531.67, ALogP 3.77, HBA 9, HBD 3, PSA 116.23, QED 0.3
Compound (SMILES): O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2cccc(F)c2)C1=O
InChIKey: TUXQHZNUMFRNDI-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 381.38, ALogP 3.31, HBA 5, HBD 0, PSA 73.21, QED 0.65
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: JWQSJGVPMKWDMM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.92, ALogP 4.65, HBA 3, HBD 3, PSA 91.42, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cc(C(C)(C)C)c1
InChIKey: WFFDJLIDXJTIPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.01, ALogP 8.25, HBA 1, HBD 2, PSA 41.13, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(Cl)cc2OC)nnc1Cl
InChIKey: RJTWTALAEKYMLH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Ulight-poly(Glu:Tyr)(4:1) as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 433.3, ALogP 4.34, HBA 7, HBD 3, PSA 101.06, QED 0.53
Compound (SMILES): Cn1c2ccccc2c2nc(OCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: PZMUOLZSIHSJFX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 3.71, HBA 6, HBD 1, PSA 78.15, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCNCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: ZSZSVUMHTCJKQY-DEOSSOPVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 601.72, ALogP 6.28, HBA 5, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: RKBMAROJKLHAMI-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CC(=O)NC(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: KTMTZCXNDSZUEY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.31, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.9
Compound (SMILES): Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1
InChIKey: KTTOSMPSKFXDGC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 424.33, ALogP 4.05, HBA 5, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)CC(NC1CCOCC1)CC3
InChIKey: LMCXWUSSZBDBHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 471.63, ALogP 4.8, HBA 6, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): CCCn1c(-c2cccc(O)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: GSMFZAKFNRRSTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 338.41, ALogP 3.56, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: IHVRSAXQCHDJCH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.21, ALogP 4.11, HBA 7, HBD 0, PSA 85.99, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIKey: IQRIZNQOIUYOEP-LLWFSZBISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1847.11
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: IBDOLORWEIAEQS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 582.65, ALogP 4.37, HBA 9, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: YIRKVFUUANFGJA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.5, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
InChIKey: HSJUCWLQDUOCTR-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 236.33, ALogP 2.23, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIKey: MKIRDUSAXONEOR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 383.35, ALogP 4.39, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): N#Cc1c(N=Cc2cccs2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: ULNIZWVPFKPFSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 4.37, HBA 5, HBD 1, PSA 70.18, QED 0.7
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccc(CCO)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: KSMYGTHXVJXRTI-UONILZFISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to myc-tagged human Plk1 PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 907.02, ALogP 0.52, HBA 12, HBD 9, PSA 304.84, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ICYGAGYCWIIAPT-QSJDGAHRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 934.88, ALogP 4.36, HBA 6, HBD 8, PSA 221.39, QED 0.02
Compound (SMILES): Cc1cc(CCCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)ccn1
InChIKey: VSOCOTWHUMRARV-XAYXJRQQSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.48, ALogP 4.75, HBA 7, HBD 1, PSA 85.15, QED 0.24
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
InChIKey: UWSARDMLZWCWKS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.54, ALogP 2.03, HBA 6, HBD 2, PSA 112.07, QED 0.52
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O
InChIKey: IGORMEVHCUHFIM-CFXMIJNPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF-A (165 residues) from humanized recombinant C-terminal His-tagged VEGFR-1 extracellular domain expressed in baculovirus infected Sf21 cells preincubated for 1 hr followed by btVEGF-A165 addition measured after 2 hrs by ELISA
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1731.14
Compound (SMILES): CC(C)/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: QJKDTGBJOBJWGU-RQZHXJHFSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.55, ALogP 5.95, HBA 3, HBD 1, PSA 32.7, QED 0.47
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JLQIAYXDELEQSA-GVWQBGCGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 413.56, ALogP 4.62, HBA 3, HBD 2, PSA 41.29, QED 0.7
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OCCCCC1CCCCC1
InChIKey: KFOHFVRGVYOREM-REWPJTCUSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.64, ALogP 5.74, HBA 4, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccccc5F)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: LDPSTPXLWVVSEJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 693.71, ALogP 6.37, HBA 10, HBD 1, PSA 117.04, QED 0.15
Compound (SMILES): COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
InChIKey: UFRHUTDVBLSOCA-VXGBXAGGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.62, ALogP 1.63, HBA 8, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C#N)cc4)c3)nc2n(CCC)c1=O
InChIKey: HMDFEJHYBRGPLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.5, ALogP 2.49, HBA 8, HBD 1, PSA 114.29, QED 0.46
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: GADFZYLJRACWPZ-FPYGCLRLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.52, ALogP 3.76, HBA 6, HBD 1, PSA 72.28, QED 0.58
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)cc2)cc1
InChIKey: QCHWALOURLXHDU-XPWSMXQVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 558.67, ALogP 5.52, HBA 8, HBD 0, PSA 105.2, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIKey: IQJLZXBIJVTIKV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.47, ALogP 3.4, HBA 4, HBD 4, PSA 92.07, QED 0.4
Compound (SMILES): CCCCCCCCOc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F
InChIKey: ACUOAECMLLBZNL-QGZVFWFLSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of recombinant mouse SPHK1 using sphingosine as substrate in presence ATP
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.51, ALogP 5.53, HBA 5, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@]21COC(N)=N1
InChIKey: FQJNFWHRRHDNQF-AGILITTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.93, ALogP 4.55, HBA 5, HBD 1, PSA 80.63, QED 0.77
Compound (SMILES): COc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1
InChIKey: WJRITNRLZGRXDY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 515.55, ALogP 6.55, HBA 3, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H]2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-MRXNPFEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): CCc1ccc(-c2cscc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: XQURLMCEIDIKDY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.54, ALogP 6.19, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1
InChIKey: AJOXZBPTWFVRTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4N fused human PPARalpha LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.5, ALogP 2.89, HBA 8, HBD 1, PSA 120.62, QED 0.5
Compound (SMILES): Cc1ccc2occ(/C=N/c3ncccc3O)c(=O)c2c1
InChIKey: NZNUXEUVUQYPKL-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 280.28, ALogP 2.95, HBA 5, HBD 1, PSA 75.69, QED 0.73
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1
InChIKey: GPSVOIMROLVWKL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 332.28, ALogP 3.63, HBA 4, HBD 2, PSA 79.27, QED 0.84
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cnc(N)nc1
InChIKey: GFPOLSRTRXLLEP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 469.62, ALogP 3.35, HBA 8, HBD 3, PSA 112.14, QED 0.27
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc(C)c2)C2=C(CCCC2=O)O3)cc1
InChIKey: XAGKUQZCSUWMAZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 413.48, ALogP 5.07, HBA 6, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: BTWXQMURROTUBO-FLMSMKGQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.15
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccccc3Br)c(N)c2c1C
InChIKey: NMAYEYYZQUDBNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 391.29, ALogP 3.58, HBA 5, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: UOPBRNUATAQDND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.43, ALogP 5.93, HBA 4, HBD 2, PSA 60.6, QED 0.32
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccn(C)n1
InChIKey: JUOYTAJHRBSPIA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.32, ALogP 1.81, HBA 3, HBD 0, PSA 38.13, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)NCCCl
InChIKey: NXWFUKNVRMQPGM-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of rilpivirine-resistant HIV1 NL4-3 reverse transcriptase E138K mutant infected in human TZM-b1 cells after 2 days by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 485.98, ALogP 5.8, HBA 6, HBD 3, PSA 123.96, QED 0.21
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3NC2c2ccccc2F)CC1
InChIKey: ZMXNWFRGUZJFLG-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.68, ALogP 6.26, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC3CC3)n2)CC1
InChIKey: FGGZSKMAUOZIQL-ZRRKCSAHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 515.66, ALogP 2.44, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1
InChIKey: RGOHBSOZXKMJPP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 578.65, ALogP 4.05, HBA 9, HBD 1, PSA 133.01, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNC(C)CCCNc3ccnc4ccccc34)[C@@]12C
InChIKey: HLSGFSHFCOUIKS-YTODNRISSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 689, ALogP 7.89, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: AHCZNZBUHSRPCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.53, ALogP 4.13, HBA 6, HBD 0, PSA 67.55, QED 0.43
Compound (SMILES): O=C1c2ccccc2C2=C3C(O)=NN=C3CCN12
InChIKey: HAVZPSFUQICONT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.23, ALogP 1.58, HBA 3, HBD 1, PSA 65.26, QED 0.75
Compound (SMILES): CC1(C)CC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C(=O)C1
InChIKey: IKPBXUIHCNVCIG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of Wistar rat liver cytosol HPPD using HPP as substrate assessed as reduction in O2 consumption
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.73, ALogP 3.01, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-QGFMHUBQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cc1
InChIKey: OPHHSQOWPLYZDG-OCSSWDANSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 482.34, ALogP 5.56, HBA 7, HBD 1, PSA 100.51, QED 0.21
Compound (SMILES): O=C(O)c1csc(Cc2c(-c3ccccc3)nn3cc(Cl)ccc23)n1
InChIKey: FMLSGJDFXFZGPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.83, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): CC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DIQJJEOAZURXOK-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 303.23, ALogP 2.89, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1C
InChIKey: CFEFCWVUVHHPHS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 371.49, ALogP 2.29, HBA 7, HBD 1, PSA 62.75, QED 0.88
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2C)n(C)c1=O
InChIKey: PBFGLXCHNDQITC-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 226.26, ALogP -0.74, HBA 7, HBD 1, PSA 61.82, QED 0.6
Compound (SMILES): CCc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: WDNGSOMEBLSPOB-AOMKIAJQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 507.53, ALogP 5.65, HBA 5, HBD 1, PSA 65.37, QED 0.49
Compound (SMILES): CNCCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccc(Cl)cc21
InChIKey: UFPCOFKDMRCYLT-UHFFFAOYSA-N
Target: Trypanothione synthetase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: O60993
Assay: Inhibition of Crithidia fasciculata His tagged TryS in presence of ATP by LDH/PK assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.77, ALogP 3.48, HBA 3, HBD 3, PSA 77.23, QED 0.49
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CNC(=O)c1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: KCMUDVVXFUANFJ-DIPILFDCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 624.06, ALogP 4.24, HBA 9, HBD 4, PSA 168.81, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)CN(CCOC)CCOC)cc3)ncc2F)c1
InChIKey: XWGBUXHAVXOECX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 537.6, ALogP 3.76, HBA 9, HBD 4, PSA 129.74, QED 0.21
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4C)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: YIIDAHWKFXJTKF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.59, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.39
Compound (SMILES): CC(=O)c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: QUPNSBKAWHXEPM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.43, ALogP 1.57, HBA 8, HBD 0, PSA 67.79, QED 0.78