lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3ccccc32)no1
InChIKey: WBLCJBFAFRNGEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 256.3, ALogP 3, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CC(CCCN(C)Cc1ccc(-c2csc3ccc(C#N)cc23)cc1)Nc1ccnc2ccccc12
InChIKey: XSSGZTGBRMFSDN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage in mouse HBG3 cell-derived motor neurons preincubated for 30 mins followed by intoxication measured after 4 hrs by Western blot method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.68, ALogP 7.7, HBA 5, HBD 1, PSA 51.95, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2ccc3cc(OCc4ccccc4C(=O)O)ccc32)cc1
InChIKey: HBHKYDJZELTNAN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.57, ALogP 6.69, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NO)N(C(C)=O)C2)cc1
InChIKey: YLKPSGUOQSEIGJ-HZPDHXFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 0.36, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCc2ccccc2)C(=O)[C@H]2CCCN2C1=O
InChIKey: PFABKGVIUMZGBU-JTFXXKKVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 934.11, ALogP 2.96, HBA 7, HBD 9, PSA 250.5, QED 0.05
Compound (SMILES): CCCCCCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZMUBWICLWDMRQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 507.67, ALogP 5.27, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc2c(c1)OCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: NYLMBLZGBGPRPM-LTSKSLEPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 25 degC by spectrophotometric method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 563.02, ALogP 4.71, HBA 9, HBD 3, PSA 148.94, QED 0.3
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)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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: VNHDZSKFRHHFSI-HVMWGAIQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3435.85
Compound (SMILES): O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)ccc2c1-c1ccc(F)cc1
InChIKey: FTVZQBRZEPGBCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.84, ALogP 5.81, HBA 3, HBD 0, PSA 47.03, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KETRHRZHPRKGQX-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.56, ALogP 2.65, HBA 7, HBD 2, PSA 118.06, QED 0.39
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(N)=O)cc1
InChIKey: ZGPOKGFQYJOOKA-MERQFXBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 289.34, ALogP 0.13, HBA 3, HBD 4, PSA 125.3, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1.Cl
InChIKey: AIVAMFNNYVSLIS-OYRYOUQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 440.53, ALogP 2.67, HBA 5, HBD 3, PSA 79.82, QED 0.58
Compound (SMILES): Cc1ccc2cnn(CCC(=O)O)c2c1
InChIKey: BESPFRRPYKKFGB-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 204.23, ALogP 1.82, HBA 3, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): C[C@H](CCC(=O)N1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SDFGHZFKIJESGK-XEXOOANCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 663.73, ALogP 7.18, HBA 5, HBD 2, PSA 90.31, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FWOLNYBUAYOYDA-PKUKCYOKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 4027.2 nM (pChEMBL 5.389999866485596)
Descriptors: MW 1234.4
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccccc1)C3
InChIKey: ZJLFVZBUCDTAFA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 481.62, ALogP 5.32, HBA 6, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XFQJUBHCQDVLTG-AVSSONEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 697.86, ALogP 3.28, HBA 7, HBD 4, PSA 148.15, QED 0.17
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(NC4CCCCC4)C3)nc12
InChIKey: DFLMYYBQQIIOLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.43, ALogP 1.94, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: YHGNSFIRQXAUBS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 568.63, ALogP 4.67, HBA 9, HBD 2, PSA 101.08, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GUWWYBWZNZHGRM-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 447.5, ALogP 3.14, HBA 8, HBD 0, PSA 99.44, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: GWDIEKMJVLZAJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 532.63, ALogP 4.87, HBA 5, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cs3)o2)c(=O)[nH]c1=S
InChIKey: DMLJUNSCEWPOJD-MHZLTWQESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 725.81, ALogP 5.12, HBA 10, HBD 5, PSA 196.62, QED 0.11
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](O)[C@@H](F)C4)s3)cc12
InChIKey: JOKGGIOBLBGJDN-GXTWGEPZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 427.45, ALogP 2.05, HBA 6, HBD 3, PSA 102.5, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccccc3C=O)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: JJTGKBOELXRIEV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 504.54, ALogP 6.42, HBA 6, HBD 0, PSA 91.44, QED 0.14
Compound (SMILES): CCCCCCc1c(C(=O)CC2(CC(=O)O)CC2)c2cc(Cl)ccc2n1C
InChIKey: MNJIVPMZNMUMAC-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.92, ALogP 5.78, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1cccs1
InChIKey: PYHPBHTYKBOFTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 582.54, ALogP 6.01, HBA 4, HBD 1, PSA 100.48, QED 0.23
Compound (SMILES): C#CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: JWNNVZINYHGLQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.48, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3cccs3)cc2)c1OC
InChIKey: UCBTXPJTGIVWRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 24290 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.46, ALogP 4.52, HBA 6, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCSC)N=C(c2ccccc2)c2ccccc21
InChIKey: XWTLBJATJCSEOM-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.57, ALogP 4.34, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccc[nH]1
InChIKey: PWVROMLXCZFXEC-BQYQJAHWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 215.23, ALogP 3.05, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): Cl.Cn1c(N2CCNC(c3ccc(Br)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: YDTSBJQXWFGDDD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 427.31, ALogP 2.15, HBA 7, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): Clc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1
InChIKey: LBYGRRWZZIVEDR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.85, ALogP 5.33, HBA 4, HBD 1, PSA 29.33, QED 0.54
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(F)cc43)c3ccccc3)cc2)CC1
InChIKey: RWFBXHIDSWKHEB-DQSJHHFOSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.59, ALogP 3.97, HBA 5, HBD 2, PSA 67.92, QED 0.5
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CCC(n5cnnc5C(F)(F)F)CC4)cc3n2)c1
InChIKey: FQONYOQKVJPKAD-UHFFFAOYSA-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 preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 545.59, ALogP 4.35, HBA 10, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): N#C/N=C(/NCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GVRCUCWZTFDBQW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.46, ALogP 3.21, HBA 2, HBD 2, PSA 60.21, QED 0.51
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: JVQOSYRZNGRILD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.28, ALogP 1.07, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(N3CCOCC3)[nH]c(=O)c2s1
InChIKey: PURUKQSHGWZISI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 317.37, ALogP 1.52, HBA 6, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: VRRRDFQAVHMWRQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 543.82, ALogP 6.71, HBA 4, HBD 1, PSA 69.72, QED 0.19
Compound (SMILES): Nc1c([S+]([O-])CCCF)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
InChIKey: CXQJAEMPTJFPNP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 416.57, ALogP 5.74, HBA 5, HBD 1, PSA 61.97, QED 0.41
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: ZPMIAGNYHXEVBX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 320.39, ALogP 4.36, HBA 4, HBD 3, PSA 79.37, QED 0.67
Compound (SMILES): O=C(NCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: DDNOVUYKZKSFGI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 592.5, ALogP 6.25, HBA 5, HBD 2, PSA 75.18, QED 0.22
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): CCCCCCCCC1OC(=O)C(CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)C1C(=O)O
InChIKey: CPYKSTBRIFETBJ-SHWAYNOFSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat wild-type CPT1A expressed in yeast mitochondrial extracts using L-[methyl-3H]carnitine and palmitoyl-CoA as substrates preincubated for 1 min followed by substrate addition measured for 5 mins by radiometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1021.87
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC(C)C)ccc31)OCO2
InChIKey: UZLLGNWABVRSKB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.63, ALogP 4.84, HBA 9, HBD 2, PSA 141.45, QED 0.24
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: SENQYYGFRJAZIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Irreversible inhibition of recombinant full length 3'-FLAG-tagged BTK C481S mutant (unknown origin) expressed in HEK293T cells assessed as reduction in Y223 phosphorylation measured after 4 hrs by Western blot method
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 649.79, ALogP 6.48, HBA 7, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CCNC(=O)C1
InChIKey: LEWFGZBGBZSKNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR L858R mutant expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 427.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 523.6, ALogP 3.86, HBA 8, HBD 3, PSA 113.41, QED 0.32
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: IBYTXPXIACXJSM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.42, ALogP 6.51, HBA 4, HBD 0, PSA 70.4, QED 0.28
Compound (SMILES): N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: GAAUVDDBVNELFU-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 466.87, ALogP 2.29, HBA 10, HBD 4, PSA 177.21, QED 0.34
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KWNFSJLIQMJIHN-PMIOLOJASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1505.77
Compound (SMILES): O=S1(=O)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: RLDXRZALYBNDPT-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.72, ALogP 3.42, HBA 6, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)ccc21
InChIKey: HHQVWOAKOPBQDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 373.82, ALogP 2.86, HBA 5, HBD 1, PSA 91.96, QED 0.76
Compound (SMILES): COc1cccc(Cc2nc(C)c(-c3ccc(C(N)=O)c(C)c3)s2)c1
InChIKey: HSNLLRHJMVGRMB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.46, ALogP 4.13, HBA 4, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@]12CCC[C@](C(=O)O)(CC1)CC2
InChIKey: JXQDUKPILAKMDX-HNRBIFIRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.57, ALogP 5.71, HBA 7, HBD 3, PSA 135.5, QED 0.28
Compound (SMILES): COc1c(Br)cc2cc(C#N)c(=O)oc2c1[N+](=O)[O-]
InChIKey: GYHBLYCCNPCHDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.07, ALogP 2.34, HBA 6, HBD 0, PSA 106.37, QED 0.48
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: FJGAVEBUHKKNLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 594.5, ALogP 6.09, HBA 3, HBD 1, PSA 100.48, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1csc2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OAGRQPFMWZGWCS-ZOOAIUBFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 593.87, ALogP 7.84, HBA 4, HBD 3, PSA 86.63, QED 0.28
Compound (SMILES): CCN(c1ncc(C(N)=O)c2sc(-c3ccccc3)cc12)[C@H]1CCCNC1
InChIKey: WRRULJLHHSXDFQ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 380.52, ALogP 3.64, HBA 5, HBD 2, PSA 71.25, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SCCNC(=O)CC)nc3-c3ccccc3)ccn2)c1
InChIKey: AUPQYGXJGKNTSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 512.64, ALogP 5.63, HBA 6, HBD 4, PSA 111.8, QED 0.12
Compound (SMILES): CN1C(=O)CCc2cc(NC(=O)c3n[nH]c4ccccc34)ccc21
InChIKey: QEZSOPXFZRHFRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.35, ALogP 2.72, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: WCLUQDIEECAJLM-DTPOWOMPSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): Cc1cncc(Cc2ccc(S(=O)(=O)c3ccccc3F)nc2)c1
InChIKey: STMUUKLBMSWVHT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.4, ALogP 3.35, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): Nc1nc(Cl)c2cc(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2n1
InChIKey: NLLIRVPVXSXWKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.73, ALogP 2.14, HBA 7, HBD 2, PSA 112.49, QED 0.7
Compound (SMILES): Cc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: GJISIZOIKSQGRQ-SFHVURJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.41, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CZCUVDQEGPHUNS-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JTDCLAWQNXCGLV-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 607.7
Compound (SMILES): Cc1cc(=O)oc2cc3c(cc12)CCC(=O)O3
InChIKey: ZDEIKWVNFCITJK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 230.22, ALogP 1.95, HBA 4, HBD 0, PSA 56.51, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2c2ccccc2)cc1
InChIKey: DBLFHVJPOMZCBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.48, ALogP 2.83, HBA 4, HBD 2, PSA 100.7, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: GAKZQUAKTMXYIH-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.78, ALogP -0.11, HBA 9, HBD 3, PSA 114.55, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: BXSSOAIGLMVYQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 532.6, ALogP 4.78, HBA 9, HBD 2, PSA 99.17, QED 0.47
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ILXXAOXFXZTQOW-XIFFEERXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.67, ALogP 6.73, HBA 3, HBD 2, PSA 70.56, QED 0.21
Compound (SMILES): C=CCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: CSMWAOBOWKBYML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.39, ALogP 2.05, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(B(O)O)cc1)Nc1ccccc1
InChIKey: IIXSBFHMKUZSFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 18:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.19
Compound (SMILES): COc1cccc(CCC2=NCCN2CCc2ccccc2)c1
InChIKey: DBBKBBSCLZZZQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 3.58, HBA 3, HBD 0, PSA 24.83, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccncc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: ZNDOYFXWRJGTJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)C1
InChIKey: UMVCNODYSQKDEI-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 606.68, ALogP 4.22, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOc1ccc3oc(=O)ccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PBGGJNVDKZVPIY-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 544.99, ALogP 5.14, HBA 7, HBD 1, PSA 99.77, QED 0.21
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ccccn1)c1cccc(-c2ncccc2OC(F)F)c1
InChIKey: KPHLEZXDKXIWFG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.41, ALogP 6.68, HBA 4, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: FAXBGWGYGVWXIC-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.63, ALogP 5.19, HBA 5, HBD 2, PSA 108.3, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(=N)N)[C@@H]1O
InChIKey: OCJUADRICNXGRT-SQNIBIBYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.54, ALogP 3.69, HBA 3, HBD 4, PSA 91.36, QED 0.22
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCNC2=O
InChIKey: XLVHYPYVZHGWNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 327.39, ALogP 1.36, HBA 6, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): COc1cc([C@@H](O)[C@@H](C)Oc2c(OC)cc(/C=C/CO)cc2OC)ccc1O
InChIKey: QWCGMGGKYDSASC-IJVJVEAYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.43, ALogP 2.92, HBA 7, HBD 3, PSA 97.61, QED 0.61
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: OIFJPDXHVAIHHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HEK293-TSA cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 422.57, ALogP 5.71, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)c2ccccc2)c1
InChIKey: VQOQSTLTDFPMIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 476.33 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.52, ALogP 3.37, HBA 6, HBD 2, PSA 91.34, QED 0.7
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: XZLPPSGOPYYFAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.55, ALogP 5.01, HBA 5, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: VLOPFGZLJSYVCD-RMKNXTFCSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human recombinant His-tagged FGFR3 cytoplasmic domain (399 to 806 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 658.56, ALogP 5.74, HBA 8, HBD 1, PSA 103.37, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: GTFAUKGKYICUDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 after 15 mins by trypsin-coupled fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.37, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: NLOWGCVMDAJXMN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.41, ALogP 3.3, HBA 5, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): N#Cc1c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
InChIKey: SVADRSXTQMXCKW-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 483.87, ALogP 3.51, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C)c2)n1
InChIKey: GEUCQIKRLMHPSP-HXUWFJFHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.45, ALogP 2.87, HBA 9, HBD 1, PSA 121.43, QED 0.55
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)c3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BHOBFOVSCYZHRW-UHFFFAOYSA-F
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1347.12
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccn2C)=NC1c1ccc(F)cc1Br
InChIKey: BLJOMZUCFFRBLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 506.38, ALogP 2.56, HBA 8, HBD 1, PSA 80.98, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: HWOFISOJQRERIN-DOTRGQFMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1941.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4cccc5ccccc45)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CDXHXBGQBWJDIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: ULPADEPZZAIIOV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H](O)c1ccccc1
InChIKey: FYDXCISEJYSSCH-NRVXSKMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 337.46, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9