lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1C
InChIKey: RXSXHCNTLOATRW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.94, ALogP 3.96, HBA 7, HBD 3, PSA 108.06, QED 0.5
Compound (SMILES): O=C(O)CC1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: LFHXTDBDALXSLW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.48, ALogP 4.88, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: NHUIKRQBPKKGGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 636.76, ALogP 3.33, HBA 10, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): C#CCN1CCN(C(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1
InChIKey: MQIACUGYVWHSCU-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.54, ALogP 3.56, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: GAGSUJFFXBSIDN-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ARFXMDAGWKFAIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 333.37, ALogP 2.18, HBA 4, HBD 3, PSA 118.36, QED 0.74
Compound (SMILES): Cl.NCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: PRWUMFORTGOBDM-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 URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 533.7, ALogP 6.97, HBA 5, HBD 1, PSA 74.82, QED 0.21
Compound (SMILES): O=C1C=C(Oc2ccc(F)cc2)c2ccccc2C1=O
InChIKey: ZXQYKOKVBATKRZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 268.24, ALogP 3.01, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)nc1Cl
InChIKey: FGUUNZVMTXKKDT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 364.28, ALogP 3.78, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: NFFFRNVSWUATIJ-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.42, ALogP 3.6, HBA 3, HBD 1, PSA 41.46, QED 0.94
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](O)C3COC3)c(Cl)c2C1=O
InChIKey: HOFBNXGXIBQPDO-LJQANCHMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 453.32, ALogP 2.88, HBA 5, HBD 2, PSA 91.86, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RQZHKEFEFWSLOK-PHNIDTBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1119.35
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc4ccccc4c3)c12
InChIKey: WRYJHTYXYDBSCF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFR-beta phosphorylation in human SF-539 cells preincubated for 60 mins followed by PDGF-BB induction measured after 10 mins by ELISA
Measurement: IC50 = 90100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 357.44, ALogP 4.58, HBA 5, HBD 3, PSA 93.61, QED 0.43
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(Cl)cc1
InChIKey: AAUMHOWAFCZIFJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Agonist activity at human TRPC3 expressed in HEK293 cells assessed as induction of membrane depolarization measured for 2.5 mins in presence of 0.5 mM Ca2+ by FLIPR membrane potential dye-based fluorescence assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 476.96, ALogP 5.58, HBA 6, HBD 1, PSA 79.96, QED 0.42
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1-c1ccccc1
InChIKey: ZKNJZOFGGQYXQG-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 575.68, ALogP 3.92, HBA 10, HBD 3, PSA 168.84, QED 0.21
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIKey: NPFLYKNCEWYOLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.75, ALogP 4.21, HBA 4, HBD 0, PSA 63.23, QED 0.68
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc2c1-c1ccc(F)cc1
InChIKey: DQKIDQKOAUUVAT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Agonist activity at human TRPC3 expressed in HEK293 cells assessed as induction of membrane depolarization measured for 2.5 mins in presence of 0.5 mM Ca2+ by FLIPR membrane potential dye-based fluorescence assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 460.51, ALogP 5.07, HBA 6, HBD 1, PSA 79.96, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2oc(=O)ccc2c1
InChIKey: HREFIMOFGJMXJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(NC(=O)CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
InChIKey: PMBZPLQKUNCRDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.37, ALogP 3.99, HBA 6, HBD 1, PSA 69.95, QED 0.54
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC.N
InChIKey: LMCLZDDAMNYNMJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 623.68, ALogP 6.02, HBA 9, HBD 1, PSA 103.12, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NO)c1)NO
InChIKey: OYKBQNOPCSXWBL-SNAWJCMRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 222.2, ALogP 0.32, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): COc1nn(C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: WEUWVPFLKDUZFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin polymerization after 30 mins by FACS-based flow cytometric analysis
Measurement: Kd > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.24, ALogP 2.48, HBA 7, HBD 1, PSA 99, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)ccn1
InChIKey: DBFPRZJVPTXHSY-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.43, ALogP 5.1, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NSJRWYIDNGIKQG-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.53, ALogP 3.39, HBA 6, HBD 0, PSA 69.64, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: YLPRMWFQNIEVDO-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCOC3)c(Cl)c2C1=O
InChIKey: AZFROWZIMGUVBM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 481.38, ALogP 3.92, HBA 5, HBD 1, PSA 80.86, QED 0.68
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: FGAHWCREJZNLBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 635.77, ALogP 3.54, HBA 10, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): Cl.O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NMPUWJFHNOUNQU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000572aCl NR1H3
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(/C=N/O)c3c2)CC1
InChIKey: BZCYPHOOPXOADD-XIEYBQDHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): COc1ccc(N(C=O)Cc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIKey: VFVLNAMMWUSMFS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in STC1 cells derived from double transgenic mouse expressing rat insulin promoters linked to SV40 large T antigen and to polyomavirus small T antigen assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 530, ALogP 6.28, HBA 6, HBD 0, PSA 56.59, QED 0.18
Compound (SMILES): Cl.Cl.NC(N)=N/C(N)=N/Cc1ccc(Cl)cc1
InChIKey: KJRIOEYVFBUFTA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccc4)C3)c(N)c2c1C
InChIKey: RHWRDZLHGWHSHG-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 co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 353.45, ALogP 2.51, HBA 6, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: VDRPSFAUUQUVPM-CABVHFFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 3418.78
Compound (SMILES): Nc1c(-c2n[nH]c(=S)o2)sc2ncc(-c3ccsc3)cc12
InChIKey: MJWLCXWVFUXXNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding affinity to DRAK1 (unknown origin)
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 332.44, ALogP 4.32, HBA 7, HBD 2, PSA 80.73, QED 0.53
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cncc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: UJBDBUQHMJYLGN-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 in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): COc1ccc(F)c(Cc2cccc(Oc3ccc(N4C[C@@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c2C)c1
InChIKey: ZQLCPPXGEXNMSC-UNMCSNQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 517.52, ALogP 6.76, HBA 4, HBD 1, PSA 59, QED 0.33
Compound (SMILES): CC1(C)CCCN(c2ccc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nn2)C1
InChIKey: HRKNXTKGHPBRCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.57, ALogP 2.34, HBA 8, HBD 0, PSA 88.1, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ccc3c2)c1F)c1cccc(Cl)c1
InChIKey: SRNANONINOQORK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 4.7, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc3cnn(-c4ccccn4)c3c2)cc1
InChIKey: AWYLQRYFNVSRHJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.39, ALogP 4.1, HBA 4, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c(F)n1
InChIKey: XYAOXTVQJUOIPL-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 co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.4, ALogP 4.14, HBA 5, HBD 0, PSA 62.04, QED 0.64
Compound (SMILES): COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: KRLOGMJQWZWUCD-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST fused recombinant JAK3 (781 to 1124 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.6, ALogP 2.75, HBA 9, HBD 3, PSA 116.23, QED 0.32
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl.Cl
InChIKey: OJQPWFXIUUTMGX-GJICFQLNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced intracellular calcium mobilization at 100 nM pretreated for 30 mins followed by histamine addition measured for 1 min by Fluo-4-AM dye based FLIPR method
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCCCC3)ncn2)CC1
InChIKey: MHYLKHNGFDIZID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 601.07, ALogP 6.28, HBA 6, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: RKRKQDQJBAZLNK-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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)C(C)C
InChIKey: VVTDMIVXWNTIEU-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1013.34
Compound (SMILES): O=C(O)CCn1ncc2ccc(Cl)cc21
InChIKey: UVDXMZQBAUASHE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 224.65, ALogP 2.16, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JJFZFULVGZVWGT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 510.56, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.55
Compound (SMILES): Cn1cc(-c2cc3ccc2OCCCCOc2cc(C(F)(F)F)ccc2C(=O)N[C@H](C(=O)NC2(C#N)CC2)C3)cn1
InChIKey: LXMFKIULAJRAAD-QHCPKHFHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 567.57, ALogP 4.17, HBA 7, HBD 2, PSA 118.27, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: FOPJMYBQTFPHTL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.33, ALogP 3.07, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: QBIXPBOCVHXFPQ-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 474, ALogP 1.48, HBA 5, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC(O)(c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: HGSWCROYNGWCCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 366.42, ALogP 1.6, HBA 6, HBD 2, PSA 95.42, QED 0.85
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CCN(CC(F)(F)F)C3)cn1
InChIKey: ZYRJLEBRYYKEIM-HWKANZROSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.46, ALogP 4.05, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COCCN(CC1CCCN(Cc2ccccc2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: CSWGKVMTIQCQLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.57, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CN2Cc3ccccc3C2=O)[C@@H]1O)c1ccccc1Cl
InChIKey: HKOXITZZKYFEEE-OPYAIIAOSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 416.86, ALogP 1.22, HBA 5, HBD 3, PSA 99.1, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(S(C)(=O)=O)CC2)C1
InChIKey: PLNZFWUVRPZNHG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 587.7, ALogP 3.81, HBA 8, HBD 0, PSA 96.57, QED 0.45
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)C2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: URPILZHDNHGJFA-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.35, ALogP 0.18, HBA 4, HBD 4, PSA 129.72, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HNKNKWOBIYGMKR-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 543.5, ALogP 6.52, HBA 6, HBD 1, PSA 94.32, QED 0.25
Compound (SMILES): COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: AWJSRXUQLSPAOI-CQSZACIVSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged PDE1A expressed in baculovirus infected fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 2497 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.37, ALogP 2.98, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: PEVSOKYODYIWDE-JRUHLWALSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 30 mins by DTNB reduction assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FEEFNUHNOXJGEG-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1168.42
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1C(F)(F)F
InChIKey: TWQHWJBUHDBUTM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 396.37, ALogP 5.46, HBA 5, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1snnc1CC2
InChIKey: WSWASZLUYDQZBL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.4, ALogP 2.19, HBA 6, HBD 1, PSA 68.87, QED 0.86
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3ncc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: GGJRDLXDHZPLTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.47, ALogP 3.27, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(CCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: RNGSAWKSEBQCHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.35, ALogP 1.89, HBA 6, HBD 3, PSA 108.72, QED 0.35
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOCCCCc2ccccc2)C1
InChIKey: WALQYBLEMBEYFX-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.56, ALogP 3.77, HBA 5, HBD 1, PSA 48.19, QED 0.49
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(F)cc1
InChIKey: LQWLWWYWWKQSBQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 1.67, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): N#Cc1c[nH]c2nccc(Cl)c12
InChIKey: XQAJHQBDIDWDGZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 177.59, ALogP 2.09, HBA 2, HBD 1, PSA 52.47, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2C(F)(F)F)c2cc[nH]c2c1=O
InChIKey: LLNZXYDRSQLCBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 477.46, ALogP 4.72, HBA 5, HBD 2, PSA 93.19, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccsc3)on2)c(C(N)=O)c1N
InChIKey: WQBUUPWUNODAPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 317.37, ALogP 2.53, HBA 7, HBD 2, PSA 112.96, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: JJGOKRWKJBYKTL-XFIIYJHYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 4187.59
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GMVWARWJGLYCAS-LLVKDONJSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.31, ALogP 3.59, HBA 3, HBD 2, PSA 73.4, QED 0.81
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)n(C)n2)COc2ccccc21
InChIKey: YHGUHKWOKRNNEY-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.44, ALogP 2.16, HBA 5, HBD 1, PSA 76.46, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: DCQKCNGVYBRKSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 427.55, ALogP 4.07, HBA 3, HBD 2, PSA 65.2, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: KKPAKKOQIQMQRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 483.53, ALogP 4.13, HBA 7, HBD 3, PSA 121.37, QED 0.39
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIKey: UKHSKMVFGGAFFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.5, ALogP 4.65, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(F)cc3Cl)noc2C(F)(F)F)c(F)c1
InChIKey: ODASBXBHQGJIAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.76, ALogP 6.03, HBA 4, HBD 1, PSA 72.56, QED 0.42
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNCC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MGCZCTGKMFIXJU-IONQDRQYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 530.73, ALogP 2.85, HBA 7, HBD 5, PSA 125.04, QED 0.27
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2O
InChIKey: NTVYYBXYUYDMTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3cccc(C)c3)c2)cc1C(=O)O
InChIKey: SSUQEFNUCUXHQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): COc1ccc(CNc2nc(NC(N)=O)nc3ccccc23)cc1OC
InChIKey: DRFSBESSKRBXBM-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.38, ALogP 2.75, HBA 6, HBD 3, PSA 111.39, QED 0.63
Compound (SMILES): CC1(C)Oc2ccc(Nc3nc(NCC(F)(F)F)c4occc4n3)cc2NC1=O
InChIKey: XITRJNOBNCFWMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.35, ALogP 4.05, HBA 7, HBD 3, PSA 101.31, QED 0.6
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CC(Oc4cccc(C)c4)C3)oc2c1
InChIKey: WHZUKZRGOSZNFR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 3.6, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc4cc[nH]c34)cc12
InChIKey: ZSWKLCBAZCPCCQ-MHZLTWQESA-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 = 560.7 nM (pChEMBL 6.25)
Descriptors: MW 459.55, ALogP 6.23, HBA 4, HBD 4, PSA 89.62, QED 0.24
Compound (SMILES): COc1ccc(OCC2c3ccc(N(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: YLIHWEXCNJIVPT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D 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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 450.97, ALogP 5.23, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(C)ccc13)C2=O
InChIKey: NZTGSWDBRZMTBV-JAIQZWGSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 404.47, ALogP 2.9, HBA 6, HBD 2, PSA 79.48, QED 0.65
Compound (SMILES): Cc1ccncc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: ASBSOCYVAYZKGS-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Nc1nc(NCCc2ccccc2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: AVBCXCNOXYSOBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.37, ALogP 3.05, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): CN1C(Nc2nc3ccccc3s2)=NCC12CN1CCC2CC1
InChIKey: QJCQTLSLIJTHTC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as area under current curve at holding potential of -90 mV by whole-cell voltage clamp electrophysiology method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.46, ALogP 2.47, HBA 6, HBD 1, PSA 43.76, QED 0.87
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)nc2ccsc12
InChIKey: MWXHRAPYPDVMJW-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 6.02 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): C/C(=C\CCP(=O)(O)O)CO
InChIKey: INJCOBJBYNCOEW-ZZXKWVIFSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs by ELISA
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 180.14, ALogP 0.49, HBA 2, HBD 3, PSA 77.76, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DFMOTPKFWMRFLR-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1cc(Br)c(C[C@@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: JYYXECVMEBTPHQ-NKWVEPMBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CNCCCCOCCc4ccccc4)c3)c(=O)n12
InChIKey: RHJYRDFGTODYSM-VWLOTQADSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 621.81, ALogP 5.81, HBA 10, HBD 3, PSA 130.36, QED 0.13
Compound (SMILES): Cc1ccc(-c2cnc(N)c(-c3nnc(C4CC4)o3)c2)cc1
InChIKey: ULNLCNDIUOYPMB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.34, ALogP 3.57, HBA 5, HBD 1, PSA 77.83, QED 0.8
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)N2CCCC2)NC3=O)c1
InChIKey: GZOSSKDSLKKDDB-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 599.69, ALogP 4.15, HBA 7, HBD 3, PSA 129.31, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(O)n(-c3nc(C(=O)O)cs3)n2)cc1
InChIKey: HTRNAYFMISSGEX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 317.33, ALogP 2.41, HBA 7, HBD 2, PSA 97.47, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1
InChIKey: NEBWPWRWQQISIY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.35, ALogP 2.48, HBA 6, HBD 0, PSA 97.37, QED 0.62