lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccn2nc(-c3ccccc3)c(-c3ccnc(N[C@H]4CCN(C(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)C4)n3)c12
InChIKey: CXHTZDJALFWBHL-PDAIQNRNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.73, ALogP 5.15, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC)c23)ccc1N(C)CCN(C)C
InChIKey: AIGRZFZXCXPCHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 470.58, ALogP 4.72, HBA 7, HBD 2, PSA 86.53, QED 0.34
Compound (SMILES): COC(=O)/C=C/n1nn[nH]c1=O
InChIKey: FLJGXHHISFLNKZ-NSCUHMNNSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at Niacin receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 170.13, ALogP -1.39, HBA 6, HBD 1, PSA 89.87, QED 0.44
Compound (SMILES): COC(=O)CN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SXXCIHNDOWHFHB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.88, ALogP 3.85, HBA 5, HBD 0, PSA 72.91, QED 0.65
Compound (SMILES): COc1cccc(CNCC(C)c2ccccc2)c1OCc1ccccc1
InChIKey: NOEWFGQADFZDJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.49, ALogP 5.17, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)c(F)cc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: HLDSVIVRBPWSEZ-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: ZPTZOXPYMMOGAB-OXJNMPFZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.59, ALogP 5.4, HBA 7, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2cccc(C(=O)OC)c2)c1.Cl
InChIKey: FGHFNPRSDKZAQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): C=CC(=O)N(C)Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2
InChIKey: JRNWBFIHIFCYKC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Displacement of biotinylated lipid pocket probes from His-tagged TEAD2 (unknown origin) preincubated for 4 hrs followed by lipid pocket probe addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.39, ALogP 3.82, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): C[C@@H](Nc1ncc(-c2cncc(S(C)(=O)=O)c2)cn1)c1ccc(F)cc1
InChIKey: HDGSHJJPGDKMFP-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as beta-arrestin2 recruitment measured after 90 mins by PathHunter assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.43, ALogP 3.25, HBA 6, HBD 1, PSA 84.84, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)c1F
InChIKey: NDVCMXVWJKVQIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 199.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.51, ALogP 3.46, HBA 9, HBD 4, PSA 144.9, QED 0.24
Compound (SMILES): CCCN1CCCCOc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: FGOYNOLZZKCCHM-AJQTZOPKSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.76, ALogP 4.95, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NRYKLRJVRBXJSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 352.35, ALogP 0.9, HBA 7, HBD 4, PSA 135.16, QED 0.4
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(=O)OC(C)(C)C
InChIKey: ORXVYFUTEAZLIN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 531.68, ALogP 5.63, HBA 8, HBD 1, PSA 91.16, QED 0.31
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(OC/C=C/c2ccccc2)CCC3)CC1
InChIKey: SSTIFFIMMRZJHB-JXMROGBWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.57, ALogP 5.33, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H]1CCN(c2ccc3ncc(-c4ccccn4)n3n2)C1
InChIKey: IKJRKNZBCCOIFV-OAHLLOKOSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.9, ALogP 4.86, HBA 6, HBD 2, PSA 87.45, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)CCO3)C(=O)N1C
InChIKey: BAUOZGQJLRLMNO-FEEIMYBTSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 577.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.45, ALogP 2.44, HBA 5, HBD 1, PSA 63.16, QED 0.79
Compound (SMILES): O=C(O)C1=C(C(=O)N(Cc2ccccc2)Cc2ccccc2)CN2C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
InChIKey: WAYANGHJGYFOIO-TWJUONSBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 696.76, ALogP 3.63, HBA 6, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): C#Cc1c[n+](C)ccn1
InChIKey: FFUABMBEXGAHFH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 119.15, ALogP -0.11, HBA 1, HBD 0, PSA 16.77, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: HIQKRTPFZJUVIH-ITLDBNEPSA-N
Target: Tyrosine-protein kinase transmembrane receptor ROR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01974
Assay: Binding affinity to full length human His-tagged ROR2 (943 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 2271.54
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCC[C@@H]1C1CC1
InChIKey: MBUDJBOBUGETRX-GFCCVEGCSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 270.34, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.93
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(OCc2ccccc2)cc1.[I-]
InChIKey: NPLDYPFBALYVLK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 328.48, ALogP 4.52, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cl.Cl.NCc1ccc(OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SKUYZAGCVBEGSS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.42, ALogP 3.56, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): O=C1CC(c2nc(Cc3ccc(F)cc3)no2)CCCN1c1ccc(F)cc1
InChIKey: YIMGGNBBDCCEHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: DEGSKQLDUFOSPO-PSXNISQTSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 593.98, ALogP 1.52, HBA 11, HBD 5, PSA 203.14, QED 0.11
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: VJDSJCCROCIYLT-SJKWTCMVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1283.31
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: DNWSNDYODYMMSH-IXTKIZILSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 891.49, ALogP 2.21, HBA 10, HBD 7, PSA 280.5, QED 0.08
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccn3nccc23)CC1)c1c(F)cccc1Cl
InChIKey: VDWDCVWZPOOUKG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 550.99, ALogP 4.93, HBA 8, HBD 1, PSA 84.65, QED 0.33
Compound (SMILES): COc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: JJMWRKOHPNUEJN-CTZVOZSRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VDCXFDBQFFXWNJ-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.51, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ccccc4-n4nccn4)cn3)c2c1
InChIKey: RWXWYBBNWMWQEJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as orexin A-induced intracellular Ca2+ mobilization preincubated for 120 mins followed by orexin A addition by FLIPR assay
Measurement: IC50 > 7289 nM (pChEMBL 5.13700008392334)
Descriptors: MW 427.47, ALogP 3.45, HBA 7, HBD 2, PSA 102.65, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OYTWVSRTDWODGB-OWLWSTIZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to recombinant human galectin-3 carbohydrate-recognition domain expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by Nano-ITC analysis
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 385.39, ALogP -5.15, HBA 11, HBD 8, PSA 203.16, QED 0.22
Compound (SMILES): Nc1ncc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: SJIXENZXPLVOOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.37, ALogP 1.57, HBA 9, HBD 1, PSA 112.17, QED 0.81
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: WZEWZFAHLWCGMX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 21460 nM (pChEMBL 4.670000076293945)
Descriptors: MW 534.57, ALogP 3.84, HBA 9, HBD 3, PSA 149.6, QED 0.25
Compound (SMILES): COc1ccc(CNc2c(C(=O)O)ccnc2C(=O)O)cc1
InChIKey: SYTJPUSALDXSBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as substrate by SPE-MS analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): COc1cc(N2CCC(N3CC(F)(CO)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: KDPRBUIUQXHALH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 699.57, ALogP 5.22, HBA 11, HBD 3, PSA 128.63, QED 0.2
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6COCCO6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: MNJLDGWQAOWCNL-CLIDBQJJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 1011.6
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccccc3F)c2)cc1F
InChIKey: DSRZPDMGAONAGR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 292.29, ALogP 4.57, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: XVIHVXMWBXWGEA-DFBULROASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to 6x-His-TEV-tagged human MDMX (15 to 111 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1718.03
Compound (SMILES): COc1cc2c3c(cc4ccccc4c3c1OC)N(C(=O)c1cc[n+](Cc3ccccc3F)cc1)CC2.[Br-]
InChIKey: WESSSYMJWIWRAO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.56, ALogP 5.69, HBA 3, HBD 0, PSA 42.65, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: OGAXIHIXSFCZCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: VGSOWHKANVNNDG-HWHRFOGPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.54, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5cccnc5)ccc4OC)cc32)c1
InChIKey: AQOABJZISSUACA-GHRIWEEISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): COc1cccc(N(CCNC(C)=O)c2cccc(CO)c2)c1
InChIKey: YGTNGNSUAHEGHE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodoMLT from human MT2 receptor stably expressed in CHO cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 314.39, ALogP 2.46, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): COc1cnccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: VOBXXCFLERZSPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 412.5, ALogP 3.91, HBA 8, HBD 1, PSA 94.07, QED 0.53
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: YXDDCQAOJIJVSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.96, ALogP 4.43, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: APEXNMHXWBGADO-ILXRZTDVSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 322.41, ALogP 0.62, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(I)cn12
InChIKey: CODIVPAHFDEUEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNFalpha level preincubated for 0.5 hrs followed by LPS treatment for 3.5 hrs and further addition of ATP measured after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.23, ALogP 1.65, HBA 7, HBD 1, PSA 94.18, QED 0.63
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(F)F
InChIKey: ARXQRVVEKOEUEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 441.44, ALogP 3.79, HBA 7, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): CNCCCn1ccc2c(-c3ccc(C#N)cc3)c(-c3ccc4c(cnn4C)c3)ncc21
InChIKey: SMRORBCILSOJLG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.52, ALogP 4.74, HBA 6, HBD 1, PSA 71.46, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3ccsc23)cc1
InChIKey: JHGDMWCVSVMLJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.38, ALogP 2.84, HBA 6, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: CVYLXIJAOLPMJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 2.34, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): Cc1cc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)ccc1C(=O)NO
InChIKey: ZCTKVIDJFYSUSK-GZVDNEBNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 5.06, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: FKCATCQHVCOBCX-WFGJKAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (unknown origin)
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 420.47, ALogP 3.57, HBA 8, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: WCYMGNPKOMMLLN-GFCCVEGCSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 272.35, ALogP 2.94, HBA 5, HBD 1, PSA 68.18, QED 0.93
Compound (SMILES): COc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1
InChIKey: HQTXJTOLJPDLBW-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.52, ALogP 2.23, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): CO[C@@]1(c2cccc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: ZKKYEYMOMQIPLG-FQEVSTJZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.42, ALogP 2.86, HBA 6, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)Nc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: KMGIEDRCYQDJBB-KEXUJGGDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 463.47, ALogP 2.01, HBA 9, HBD 3, PSA 131.42, QED 0.42
Compound (SMILES): O=C(O[C@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H](OC(=O)c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1)c1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: POUVKZOIXCLAAG-IHTYRUMXSA-B
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1957.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2n[nH]c3ccccc23)CC1
InChIKey: PRHPXINWHDFVQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: IDYHOZNQVFMTNM-MPHZKQTNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2132.54
Compound (SMILES): CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: HBMQBZGCNNDJPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 664.19, ALogP 5.59, HBA 11, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): Cc1nn(C)c2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: DLNIDLISGPMNQY-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.44, ALogP 2.79, HBA 8, HBD 1, PSA 96.25, QED 0.56
Compound (SMILES): CN(C)C1(CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)CCCC1
InChIKey: MZZNJWVIWBAYRS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.44, ALogP 3.71, HBA 4, HBD 1, PSA 50.16, QED 0.84
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)s1
InChIKey: XICYELSLHZDWMH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 503.55, ALogP 6.01, HBA 6, HBD 2, PSA 96.55, QED 0.26
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCc3cn(CCC(C(=O)N(C)C)(c4ccccc4)c4ccccc4)nn3)CC2)c1
InChIKey: TYQWGVAKEMWBPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 643.28, ALogP 6.11, HBA 7, HBD 0, PSA 66.73, QED 0.15
Compound (SMILES): COc1ccc2[nH]c(-c3nccc(NCc4cccnc4N(C)S(C)(=O)=O)n3)nc2c1
InChIKey: IDGDNLICEQEGEW-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.5, ALogP 2.43, HBA 8, HBD 2, PSA 125.99, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: UDCDOVOEOXRTJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 632.12, ALogP 3.49, HBA 11, HBD 4, PSA 151.38, QED 0.18
Compound (SMILES): O=C1NC(NC(CO)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWORFRWIDWQHPL-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): Cc1ccc2c(-c3ccnc(N[C@H]4CCN(C(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)C4)n3)c(-c3ccccc3)nn2c1
InChIKey: RTLWBOSFRJIHRI-WBYFNBFHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 600.73, ALogP 5.15, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: NTIQXTSTUOUPHM-CUDMKSOSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.57, ALogP 5.73, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(COc2cccc3c2CCC3)cc1
InChIKey: AAXSZXAPUBXXPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.37, ALogP 3.77, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)[C@@H](C)C3)n2)sn1
InChIKey: IYCVFSSCAPZAJP-ZDUSSCGKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.46, ALogP 2.33, HBA 8, HBD 1, PSA 80.97, QED 0.85
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2cccc3ccccc23)cc1.[I-]
InChIKey: SGVHWFAAIJMRQD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 3107 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.51, ALogP 5.76, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): CN1CCC(N(CC[C@H](N)C(=O)O)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: VPMANAMZRCDNRH-ZZPIQPOASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 557.61, ALogP -1.24, HBA 13, HBD 5, PSA 211.11, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCOc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: ANRCLDWFMUYQBV-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 470.44, ALogP 1.19, HBA 7, HBD 6, PSA 201.13, QED 0.15
Compound (SMILES): Cc1cc(COc2ccc(C)c3c2CCC3)ccc1CCC(=O)O
InChIKey: SHZHZRUZFVLFPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.42, ALogP 4.39, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: RONKBVWJPIOCJX-WJOKGBTCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 218.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 727.79, ALogP 6.8, HBA 10, HBD 2, PSA 113.85, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FQPNFZIMPYBJLB-LQOLZVFNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2275.68
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(N(C)C)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XLTSMXXGRIGBEL-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.61, ALogP 3.47, HBA 10, HBD 2, PSA 140.73, QED 0.34
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc(Br)cc5)C4)ncnc3n2)cc1
InChIKey: GEMKHIOGDNIYKW-IBGZPJMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.42, ALogP 4.42, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccc(F)cc2F)nc1Nc1ccc2[nH]nnc2c1
InChIKey: YPYAYFLUXGAIIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.5, ALogP 3.21, HBA 7, HBD 4, PSA 127.93, QED 0.31
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]ncc3c2)C(=O)N1C
InChIKey: CUXJJQQRHNRQEY-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 355.44, ALogP 2.38, HBA 5, HBD 2, PSA 82.61, QED 0.78
Compound (SMILES): Fc1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIKey: CRKVMJHROLSFMV-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.48, ALogP 4.16, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Brc1ccc(CCCCCn2ccnc2)cc1
InChIKey: YHMWXMHSOSJKTO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibiton of Sprague-Dawley rat testicular microsomal suspension CYP17A1 C17, 20 lyase activity using radiolabelled 17alpha-hydroxyprogesterone as substrate preincubated for 5 mins followed by enzyme addition incubated for 30 mins in presence of NADPH generating system
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.21, ALogP 4.06, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): COc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1.Cl
InChIKey: JKFHMDMMKGVCFL-LMOVPXPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.47, ALogP 4.02, HBA 5, HBD 2, PSA 51.11, QED 0.56
Compound (SMILES): COc1cc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CKVPYFIWJCSSSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 519.55, ALogP 4.35, HBA 8, HBD 1, PSA 79.82, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)c1nccs1)C(=O)Nc1nccs1
InChIKey: VFHNUYZOTZYFCC-QMMMGPOBSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.4, ALogP 1.99, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1.[I-]
InChIKey: YSAKKNFNAKENOV-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 392.49, ALogP 6.13, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): O=C1Nc2ccc(NCc3ccccc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: SUJIXSVULZFYHQ-BOPFTXTBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 333.37, ALogP 4.26, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): COc1ccccc1Nc1cc(Nc2cccc(C)n2)ncc1C(N)=O
InChIKey: GXLRNOIQEDNDKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 3.38, HBA 6, HBD 3, PSA 102.16, QED 0.63
Compound (SMILES): [O-][n+]1cccc(COc2ccc(Cl)c3ccccc23)c1
InChIKey: DMIYSIJDZGGJSW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.73, ALogP 3.71, HBA 2, HBD 0, PSA 36.17, QED 0.54