lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: UMXXXUPXESDHEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 504.67, ALogP 4.55, HBA 5, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ncc1Cl
InChIKey: KWPRHWALAYAJDD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 523.02, ALogP 5.09, HBA 7, HBD 4, PSA 125.11, QED 0.25
Compound (SMILES): O=C(Nc1nccc2oc(-c3c(Cl)cccc3Cl)nc12)C1CC1
InChIKey: ZCTVNFGDJKNODJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.19, ALogP 4.55, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: XAORUMDSOOAXPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.28, ALogP 0.88, HBA 6, HBD 4, PSA 141.49, QED 0.52
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3[C@]2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HKXVKUOGCLJVEZ-CVZJYKDUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): CCCCc1cc(OC2CCN(CCS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: UHSJPSKXCWJZMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.58, ALogP 3.86, HBA 5, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNC(=O)c4ccc(-c5sc(N)c(C(=O)c6ccccc6)c5-c5cccc(C(F)(F)F)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNXVWBOZHBIVFS-RAWSDIALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 856.93, ALogP 6.21, HBA 13, HBD 6, PSA 206.61, QED 0.05
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: NIYXCKLGOJYSNA-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.8, ALogP 4.58, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: STEIKQRVXYFNKQ-FQEVSTJZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 517.61, ALogP 0.8, HBA 8, HBD 5, PSA 179.29, QED 0.34
Compound (SMILES): CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KUNZKTGDJQRVGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.14, ALogP 2.65, HBA 6, HBD 3, PSA 95.57, QED 0.34
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIKey: MJNFUMWCOKCILM-OFNKIYASSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.5, ALogP 4.16, HBA 3, HBD 0, PSA 11.41, QED 0.69
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CCN2CC[C@@]3(c4cccc(O)c4)CCC[C@@H]2[C@H]3O)cc1
InChIKey: HHZWUDAEAJEIIA-AFYLVLOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.46, ALogP 3.4, HBA 5, HBD 2, PSA 86.84, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc([C@H]4CN(Cc5c(C)cccc5F)C[C@@H]4N(C)C)cc3)CC2)cc1
InChIKey: VWBZRWJEJPMERN-VEEOACQBSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.74, ALogP 4.48, HBA 5, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)cc1C(F)(F)F
InChIKey: NPQUMGVYGVCXGJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 288.23, ALogP 3.29, HBA 4, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): C=CCc1cc(OC)c(O[C@@H](C)[C@H](O)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: ULZFTGWWPHYLGI-RBZFPXEDSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 374.43, ALogP 3.65, HBA 6, HBD 2, PSA 77.38, QED 0.65
Compound (SMILES): Clc1ccccc1-c1ncccc1CC(c1cccnc1)c1cccnc1
InChIKey: MSZGDWBPXMYARO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.87, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.46
Compound (SMILES): O=C1OC(c2ccc(F)cc2)CN1c1ccccc1
InChIKey: VVYWQSDVABGQHI-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 257.26, ALogP 3.52, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COP(C)(=O)SCCN(C(C)C)C(C)C
InChIKey: UIWTXEANXLJYNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to Electric eel AChE
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.35, ALogP 3.31, HBA 4, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)C1CN(CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: AHDJUODOSVKKRA-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 510.57, ALogP 2.53, HBA 6, HBD 2, PSA 112.07, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(C(N)=O)c3)c12
InChIKey: QPEWMEBHZFGUFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 134.47, QED 0.65
Compound (SMILES): O=C1C(=O)N(C(=O)c2ccccc2)c2ccc(CN3CCCCC3)cc21
InChIKey: HNIKWNCSGCNTIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.4, ALogP 3.04, HBA 4, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cccc2c1CCC([N+](C)(C)C)C2.[I-]
InChIKey: WMTOMXCTHCDJRK-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.34, ALogP 2.26, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C
InChIKey: CBRJPFGIXUFMTM-WDEREUQCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccc(F)cc2)ccc2cccnc12
InChIKey: LYEBONJOTDUHOF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.37, ALogP 4.07, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2sccc12
InChIKey: VNWBLMFRRJNDRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1
InChIKey: RUXUZBIASAPEFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): Cc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: HTTWLUUBVBNEGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: VLRKPFYDODUEOZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 5.19, HBA 0, HBD 2, PSA 31.58, QED 0.51
Compound (SMILES): Cn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
InChIKey: ADXCIGXMTGZCKB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.69, ALogP 2.18, HBA 4, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: MQDSSXMYBKRYMQ-UHFFFAOYSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 636.76, ALogP 2.94, HBA 11, HBD 2, PSA 120.99, QED 0.32
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12
InChIKey: HAPLAUBRZPTGRM-PXQNEPCRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5-alpha reductase 2 assessed as decrease in conversion of testosterone to dihydrotestosterone by chromatographic method
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 490.69, ALogP 6.44, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): COCCNC(=O)c1ccc(Oc2cc(CN)ccn2)cc1.Cl
InChIKey: ZATZVTTXJMOLGE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 2, PSA 86.47, QED 0.76
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(C[C@H]3CCNC3)cc2)cc2sccc21
InChIKey: BGINPISVOPSPQR-LJQANCHMSA-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 445.59, ALogP 5.22, HBA 5, HBD 2, PSA 55.29, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN2CCCCC2)cc1
InChIKey: GBAQAKAXZOOHGW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.69, ALogP 5.77, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: WCGOOMQGWKQUSZ-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 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 451.51, ALogP 6.14, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(F)cc21
InChIKey: ROXUDVLPXVOYBH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.24, ALogP 3.02, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc3c2CCN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C3C(=O)Nc2ccc(C(=O)O)cc2)C1
InChIKey: ZDVKEWAKPHMOKV-GLNSBKTCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 712.16, ALogP 4.21, HBA 10, HBD 2, PSA 176.92, QED 0.19
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4ccc(C(=O)O)o4)cc23)cc1.Cl.Cl
InChIKey: QWQMATFKKCGQCT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.51, ALogP 5.83, HBA 4, HBD 2, PSA 89.35, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: FVHJRTAZZDCEJI-TXBYWVTISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.46, ALogP 3.12, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)c(B(O)O)c1
InChIKey: OGPSTAGPAKIGPU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.21
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)c3)c12
InChIKey: FOEQINTXCQEBGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.36, ALogP 5.95, HBA 4, HBD 4, PSA 112.9, QED 0.23
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NC(C)C)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: DHPLMECBKXJQFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 496.53, ALogP 5.56, HBA 7, HBD 2, PSA 127.97, QED 0.22
Compound (SMILES): Cc1[nH]c(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1
InChIKey: DBVAMBXBAXWYGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.45, ALogP 3.99, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): O=C(C1CCN(c2cc(Oc3c(F)cccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: NAFYDDOZZUGBAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.49, ALogP 4.35, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): Oc1c(C(Nc2ncccn2)c2ccc(F)cc2F)cc(Cl)c2cccnc12
InChIKey: JVNXIVUULSOGIF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.8, ALogP 4.86, HBA 5, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): CC(C)Nc1nc(NCc2ccccn2)c2sc(-c3ccccc3)cc2n1
InChIKey: ZYETYYQPVRLYNN-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.5, ALogP 5.19, HBA 6, HBD 2, PSA 62.73, QED 0.49
Compound (SMILES): CCCNC(=O)Cn1cccc(NC(=O)Nc2ccc(NC(=O)Nc3cccn(CC(=O)NCCC)c3=O)cc2)c1=O
InChIKey: PWPUIPWTGCJYBF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09812
Assay: Inhibition of rat muscle glycogen phosphorylase A assessed as release of inorganic phosphate from glucose-1- phosphate in presence of glycogen after 30 mins by malachite green based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.63, ALogP 2.35, HBA 8, HBD 6, PSA 184.46, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: GYCHHPOEULHRMT-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 561.64, ALogP 4.67, HBA 5, HBD 5, PSA 138.34, QED 0.16
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)C(=O)C[C@]1(C)O
InChIKey: IBQKFSGCUBNVIY-SDBXPKJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.71, ALogP 2.09, HBA 3, HBD 1, PSA 64.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: BCBRXBHOKKXILO-FXRUNAACSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1061.39
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncc(O)cn4)CC3)coc12
InChIKey: QJGNSGZHRRWNJR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.56, ALogP 3.2, HBA 10, HBD 1, PSA 125.55, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: OTPJHCLEDMTCQA-NMYCIVIXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1544.56
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Br)ccc2n(CC)c1=O
InChIKey: DLFISVVCJZZGCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 508.46, ALogP 5.17, HBA 5, HBD 3, PSA 100.43, QED 0.27
Compound (SMILES): CC(C)(CO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCC=C2Cl)c1O
InChIKey: HVSOSXOAICNELS-NSHDSACASA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.32, ALogP 3, HBA 5, HBD 4, PSA 115.73, QED 0.54
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)C2CC2)c2cnn([C@@H](CC3CCOCC3)C(=O)Nc3ncc(F)s3)c2c1
InChIKey: ZNWXQJQASUSFFX-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.6, ALogP 2.66, HBA 9, HBD 2, PSA 146.27, QED 0.46
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)c(Cl)c2)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: GHRMVCBSQIPOAC-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 = 42.15 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.89, ALogP 5.25, HBA 6, HBD 2, PSA 101.9, QED 0.35
Compound (SMILES): CCC(=O)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(N4CCCCC4)cc3)C2=O)cc1OC
InChIKey: PMCCBLJSAXVAJC-KBQFLUNPSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.59, ALogP 6.22, HBA 5, HBD 0, PSA 55.84, QED 0.29
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3ccc(C[C@@H](O)CO)cc3)c21
InChIKey: IOYVHHKDDAPMNR-GOSISDBHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 389.46, ALogP 2.67, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COc1ccc(OCC2c3ccc(NC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: GKQNMTRNRGZQGB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.99, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)cc1
InChIKey: OIENACMNANMKKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 580.69, ALogP 7.35, HBA 7, HBD 3, PSA 100.94, QED 0.16
Compound (SMILES): COc1ccc(CCC2=NN(CCCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: UGTHYSMTGDRAAX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.65, ALogP 6.37, HBA 4, HBD 1, PSA 71.16, QED 0.25
Compound (SMILES): CCCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: CHOFEGBVNPOIOH-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.74
Compound (SMILES): Cc1nc(-c2ccc(Cc3cc4c(cc3C)CCN([C@H]3CCOC[C@@H]3O)C4=O)cc2)co1
InChIKey: NDOLWASDSHUIFB-DQEYMECFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.52, ALogP 3.7, HBA 5, HBD 1, PSA 75.8, QED 0.68
Compound (SMILES): CC(C)c1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2.Cl
InChIKey: SWWGVDAQPQANAI-IQYBATRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 435.49, ALogP 3.11, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CC(C)c1nnsc1C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: OVBMSRHWMYFNGO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 356.52, ALogP 4.7, HBA 4, HBD 0, PSA 48.84, QED 0.6
Compound (SMILES): COc1ccc2sc(C(=O)N(C)Cc3ccccc3)cc2c1
InChIKey: XUAFNTGABGAVRC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal His6-tagged recombinant human Dyrk1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of [gamma-32]-ATP
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.41, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1cc([C@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-JVXZTZIISA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2c(N)ccc3ncnn23)cc1
InChIKey: JQSPRHORZWCDKZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 235.25, ALogP 1.85, HBA 5, HBD 1, PSA 80, QED 0.7
Compound (SMILES): CCCC#Cc1c(C)nc(N)nc1NCCCC
InChIKey: CJSLGPXZDUIWKZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.36, ALogP 2.73, HBA 4, HBD 2, PSA 63.83, QED 0.62
Compound (SMILES): CCCn1c(Oc2cccc3cc[nH]c23)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: CIBHPDWILQFTDJ-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 377.45, ALogP 4.46, HBA 5, HBD 2, PSA 88.59, QED 0.54
Compound (SMILES): C1CCc2sc(SSc3nc4c(s3)CCCC4)nc2C1
InChIKey: ILEZYMARHZUBGD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.56, ALogP 5.16, HBA 6, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): Fc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: SGELDHPAIUSXOY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 315.35, ALogP 5.18, HBA 3, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(C#N)cc(-c3cccc4ccsc34)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: QCPWCZKASIKFDA-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.56, ALogP 5.5, HBA 6, HBD 2, PSA 111.51, QED 0.43
Compound (SMILES): C[C@H](CCCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MXFWEMTZODLDTJ-IPVBVCFFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 649.74, ALogP 7.65, HBA 5, HBD 2, PSA 73.24, QED 0.32
Compound (SMILES): Cc1csc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1
InChIKey: MAHIHFKKDJNURQ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 369.45, ALogP 2.9, HBA 7, HBD 0, PSA 66.24, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1CNC1CCc2c(sc3ncn(Cc4ccc5ccccc5c4)c(=O)c23)C1
InChIKey: SSXGNOHJKHXTAA-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 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 483.64, ALogP 4.66, HBA 7, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): C=CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: VSUOHASWAYXLQQ-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 417.55, ALogP 4.57, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): O=C(O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ZCXOLOPSZIKQTP-ZROIWOOFSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 347.33, ALogP 2.91, HBA 5, HBD 3, PSA 104.31, QED 0.5
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: NLGCLZGOTKMSDT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.52, ALogP 5.75, HBA 4, HBD 0, PSA 70.4, QED 0.37
Compound (SMILES): Cn1cnc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)n1
InChIKey: HGHCIXJQNBNLKL-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.45, ALogP 1.01, HBA 9, HBD 1, PSA 127.88, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: FFMBRNVTWGVDHP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.75, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LUIJNLJSVYPYGD-AAWHSFAPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 797.92, ALogP -0.97, HBA 8, HBD 9, PSA 277.8, QED 0.07
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N/CCc3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: UQXPJHRLYMALJP-MSUUIHNZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 845.2 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.52, ALogP 1.77, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): O=C(O)CCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: CKCWMRMKNONZOR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.12, ALogP 2.13, HBA 3, HBD 3, PSA 102.5, QED 0.64
Compound (SMILES): CCCNc1nc(NCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: VZCLQGIAEJZYJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.44, ALogP 4.08, HBA 6, HBD 2, PSA 68.3, QED 0.64
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CC[N+](C)(C)C2.[I-]
InChIKey: RPGRFTOTKXKINF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): Cc1nc2nc(Sc3ccccc3)cnc2cc1NC(=O)Nc1ccccc1
InChIKey: JNKDWBFJKRVXJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) using PIP2 liposomes as substrate in presence of biotin-labeled PIP3 and GST-GRP1-PH by streptavidin-HRP based assays
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 387.47, ALogP 5.13, HBA 5, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccco3)cc12
InChIKey: ZXKIMQBQWUXUAJ-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 5.34, HBA 5, HBD 3, PSA 86.97, QED 0.35
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1
InChIKey: CFFSIPYVZSRHPO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 585.6, ALogP 6.98, HBA 8, HBD 1, PSA 97.92, QED 0.22
Compound (SMILES): NC(=O)c1sc(Oc2ccccc2)c2c1CCc1cnsc1-2
InChIKey: XALHKECHUOZBNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 328.42, ALogP 3.86, HBA 5, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3)cc(OC)c1
InChIKey: KUWHEAHUOJJOLN-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 461.58, ALogP 3.94, HBA 8, HBD 3, PSA 92.29, QED 0.29
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2F)CC2CCC2)c1
InChIKey: VXVVVRIJRNZIKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 343.44, ALogP 4.12, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: PCOXTICCITXRPL-QHCPKHFHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 598.82, ALogP 5.55, HBA 10, HBD 2, PSA 115.58, QED 0.24