lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
InChIKey: PWBHUSLMHZLGRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.85, ALogP 2.51, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WRUQALAONUATIE-OIWVIQBMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1117.15
Compound (SMILES): CN(C)CCN(C)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: HMFAOODZJXVDRK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.66, ALogP 4.26, HBA 7, HBD 2, PSA 93.28, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: QWBQEGAXRGYISD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 608.69, ALogP 5.31, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(F)ccc21
InChIKey: XXKLVTNJHLONBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MAOA expressed in baculovirus infected Sf9 insect cells using luminogenic MAO substrate measured after 1 hr by MAO-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.63, ALogP 5.65, HBA 5, HBD 2, PSA 58.53, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIKey: DXEBSCJXYPIRGF-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4ccc(F)cc4)CC3)c(CN3CCN(Cc4ccc(F)cc4)CC3)c2c(=O)[nH]1
InChIKey: SSXCFTQGUIKGDC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 688.87, ALogP 5.46, HBA 7, HBD 3, PSA 103.6, QED 0.14
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)C[C@H]1F
InChIKey: QYCQCEJRCQDCKL-RTBURBONSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCCN(C)C3)c2)n1
InChIKey: YRFPHJAMBMALTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 339.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.31, QED 0.87
Compound (SMILES): O=C1CCCCC1C1CC(=O)N(c2ccccc2)C1=O
InChIKey: FIPUVCRGXNKMBU-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 45080 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.32, ALogP 2.33, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: NDAAJXSISJLIBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 20 mins followed by substrate addition measured after 30 sec by thin layer chromatography assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 370.84, ALogP 3.67, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CC(C)(CCO)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: CFAYCLCEYORKES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.44, HBA 7, HBD 3, PSA 129.28, QED 0.56
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1
InChIKey: PUUZQGFZAABHAA-VSNNFTROSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 4.96, HBA 5, HBD 3, PSA 73.16, QED 0.34
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIKey: SIZCGYPBEMJYPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 388.42, ALogP 2.97, HBA 7, HBD 1, PSA 94.07, QED 0.69
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)N2c3ccccc3Oc3ccccc32)cc1
InChIKey: KVZBDHYSUJWKQP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 388.47, ALogP 5.1, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: QWMKBPOOVMOXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells co-expressing CAMYEL assessed as inhibition of WAY181187-induced cAMP accumulation by BRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.94, ALogP 2.85, HBA 7, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)C(C)C)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MIOGYNUMVQFNOQ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.51, ALogP 4.05, HBA 5, HBD 1, PSA 79.6, QED 0.68
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N
InChIKey: DZGMBBPPVCVYNF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.42, ALogP 3.14, HBA 7, HBD 2, PSA 120.24, QED 0.51
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: BFOWYLDFYLUPOG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.02, ALogP 6.84, HBA 7, HBD 1, PSA 88.69, QED 0.25
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: RHHJOBKVURZMHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 503.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.88, ALogP 3.26, HBA 4, HBD 3, PSA 73.05, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccc(OC)cc1
InChIKey: LRGMGVMBUSYGEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 553.64, ALogP 3.11, HBA 9, HBD 1, PSA 131.03, QED 0.42
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccc(F)cc1
InChIKey: LVUMCSCDEUYWOB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.92, ALogP 5.88, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C56CC(C5)C6)c4n3)cc2)CC1
InChIKey: LUNQSGPHDRPPNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 445.57, ALogP 3.14, HBA 7, HBD 1, PSA 69.53, QED 0.65
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(N)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: MFLAVNPTRFOLPB-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.72, ALogP 4.7, HBA 9, HBD 2, PSA 137.47, QED 0.29
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3[C@H]2CCNC2)cn1
InChIKey: YOLPRRNNZJSPRL-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.45, ALogP 0.08, HBA 9, HBD 2, PSA 105.32, QED 0.78
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)cccc21
InChIKey: RDXPMJJNBGHREI-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: YZMMWVWLDOCLCK-CLYVBNDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.62, ALogP 4.87, HBA 5, HBD 2, PSA 56.42, QED 0.44
Compound (SMILES): O=C(C1CC1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BXFKAZKFCLPFBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 430.56, ALogP 4.78, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)C6CC6)c5)cc34)cn2)CC1
InChIKey: GWJTXCUUTIPNOQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.58, ALogP 3.37, HBA 7, HBD 3, PSA 119.14, QED 0.37
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIKey: ZOZXHFMUDIUESR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.77, ALogP 3.76, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: GHXSRNDWXMXOLF-AVCZWDQHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.55, ALogP 6, HBA 4, HBD 2, PSA 91.22, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)NC2CSc3ccc(F)cc3C2)cc1Cl
InChIKey: UENOUPVSZYKLRD-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 366.85, ALogP 4.33, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NCC=O)nc2)c1Cl
InChIKey: JOHIKBITJWWHQQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 01 as substrate incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.35, ALogP 5.04, HBA 8, HBD 2, PSA 94.6, QED 0.39
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QXCGFTALUXEHMH-GBAJAIRZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1351.58
Compound (SMILES): Cc1cccn2c(-c3ccc(O)cc3)c(N)nc12
InChIKey: BPUGMMFDXGULNQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.6, HBA 4, HBD 2, PSA 63.55, QED 0.69
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2n1
InChIKey: LRGJQXSFXJZLFZ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2ccccc2n1
InChIKey: UQEFQNWFVJXGDE-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 419.53, ALogP 4.76, HBA 5, HBD 2, PSA 54.25, QED 0.44
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccnc(N)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDWJMNIZTFKBIL-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.52, ALogP 4.94, HBA 4, HBD 2, PSA 87.9, QED 0.49
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)c(C)n4)n3)cc12
InChIKey: MMDSNDJJYFIJMV-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.55, ALogP 1.49, HBA 11, HBD 4, PSA 149.83, QED 0.32
Compound (SMILES): COC(=O)C(c1ccc(F)cc1Cl)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: ZOUOILXCAQNFLB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 410.85, ALogP 3.57, HBA 5, HBD 1, PSA 77.4, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cc2ccccc2)cc1
InChIKey: HJKJVKYNZUKOHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.47, ALogP 2.85, HBA 3, HBD 2, PSA 89.26, QED 0.69
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: AXLNTCKCVCFQGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 4894 nM (pChEMBL 5.309999942779541)
Descriptors: MW 535.51, ALogP 5.11, HBA 9, HBD 2, PSA 105.89, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)Nc1cccnc1
InChIKey: HBPIIEKLPQMRBU-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.3, ALogP 4.02, HBA 3, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): c1cncc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncnc6)cc45)cc23)c1
InChIKey: PLLXPGDJMOZWRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: ZTZVJBTUHDHTQA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 378.79, ALogP 2.17, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIKey: BDZLJIIBZDDHSI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CK1delta using casein as substrate measured after 10 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.35, ALogP 1.79, HBA 9, HBD 4, PSA 134.48, QED 0.44
Compound (SMILES): CC[C@]1(O)[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H]1C
InChIKey: JXVXKOPUJQFJEO-IBUDROQVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.53, ALogP 3.53, HBA 7, HBD 4, PSA 134.25, QED 0.45
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(C(N)=O)cc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: XEPKOKIMGBEFLS-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.58, ALogP 3.51, HBA 9, HBD 2, PSA 141.57, QED 0.38
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(Cl)cc1
InChIKey: MHPULKQGFRPBIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.97, ALogP 5.15, HBA 7, HBD 2, PSA 84.21, QED 0.31
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: YUAYWEFHGSCEGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.53, ALogP 3.81, HBA 5, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PDJZLHFYLDTXLV-VZMYYEGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17 production by ELISA
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 642.54, ALogP 4.9, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)C(F)(F)Br)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: NGERKAWALMXUOL-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 557.84, ALogP 5.83, HBA 4, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): c1csc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)nc45)cc23)c1
InChIKey: VTOYMPNIOUQFPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.6, ALogP 5.42, HBA 7, HBD 3, PSA 104.4, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1
InChIKey: AREJUGAYBXWFOK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 863 nM (pChEMBL 6.064000129699707)
Descriptors: MW 481.56, ALogP 2.74, HBA 9, HBD 3, PSA 134.5, QED 0.23
Compound (SMILES): NC(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: XAOVCENYRWWHPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.43, ALogP 3.15, HBA 6, HBD 3, PSA 118.81, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc2ccccc2c1
InChIKey: MWSUUVZYCIDQKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenate using arachidonoyl-ethanolamide and anandamide [ethanolamine-1-3H] as substrate pre-incubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.42, ALogP 5.84, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): COc1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: QQJKCGXOHWHBQV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 2.84, HBA 5, HBD 1, PSA 72.8, QED 0.62
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@@H](C)C1
InChIKey: OIZGGNJJLMUGKL-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic receptor M3 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: XDMAKXFFNWEQHI-CZNDGZOLSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 859.09, ALogP -0.1, HBA 10, HBD 13, PSA 344.06, QED 0.04
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1cccc2c1CCC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: QCDJQYMNCGDGFE-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 549.7, ALogP 6.25, HBA 5, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIKey: UCJZOKGUEJUNIO-QMTHXVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.96, ALogP 2.17, HBA 9, HBD 3, PSA 129.2, QED 0.68
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: OFOCUZOOTYLYIC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 544.61, ALogP 6.51, HBA 7, HBD 4, PSA 131.04, QED 0.09
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cc[nH]n3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: LZOSXHNHJNCJLH-HOTGVXAUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 467.56, ALogP 3.86, HBA 10, HBD 4, PSA 130.1, QED 0.31
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(Br)cc1
InChIKey: SJMMUCJEOWHHJD-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 551.42, ALogP 5.51, HBA 9, HBD 1, PSA 137.46, QED 0.1
Compound (SMILES): Cc1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: XMCUHRQSGWGCCI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 176.17, ALogP 1.34, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C(=O)O)c1ccccc1Cl
InChIKey: JQJVEYSPMJFZDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.81, ALogP 6.22, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c1
InChIKey: NMXTWKFAOLSJAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.62, ALogP 4.36, HBA 9, HBD 3, PSA 109.23, QED 0.34
Compound (SMILES): Cl.Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: NMUNRTCTDLORDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 955.21 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): C[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O[C@@H]1CO
InChIKey: FWCUAIKEJANOBE-CDJZJNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 452.93, ALogP 3.73, HBA 6, HBD 4, PSA 90.15, QED 0.48
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: NWCABRYLZNBNEV-ZWEIZTMOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 801.95, ALogP 2.67, HBA 14, HBD 3, PSA 189.04, QED 0.13
Compound (SMILES): CC(C)[C@@H](Nc1nc(I)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
InChIKey: QRTOZRNSWLTZJK-XRPRFISDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.35, ALogP 1.55, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1
InChIKey: SOYAUDFJKAKURL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.52, ALogP 5.48, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: FHVGARABDBINAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.67, ALogP 5.13, HBA 6, HBD 4, PSA 128.45, QED 0.19
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(C)c1
InChIKey: LDSSICJUWCVGHT-IRXDYDNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.39, ALogP 2.55, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: RPRQKZBPIYNMOT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 337.25, ALogP 3.36, HBA 4, HBD 1, PSA 72.44, QED 0.8
Compound (SMILES): Cc1ccccc1-c1ccc(/N=N\c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: OHQAGSOPRWRIQH-QPLCGJKRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPARy LBD (unknown origin) expressed in Escherichia coli BL21 DE3 using pre-irradiated compound by ITC assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.49, ALogP 5.97, HBA 5, HBD 1, PSA 70.89, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: XOXUEBSSMXLBTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 518.57, ALogP 4.05, HBA 8, HBD 1, PSA 123.85, QED 0.55
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1
InChIKey: NWQNYXANZPCQKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.73, ALogP 3.09, HBA 4, HBD 0, PSA 56.26, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: CTNIFFYPJZERGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PKLZNHMQTKAYEP-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 481.56, ALogP 4.34, HBA 6, HBD 2, PSA 113.82, QED 0.42
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3n2)c1
InChIKey: NTRIZJARXYJOLN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: YCZWURFQDCDNKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.3, HBA 5, HBD 0, PSA 45.25, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C12CC(C1)C2
InChIKey: ICHOXUPNGQKPQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.53, ALogP 2.93, HBA 7, HBD 2, PSA 78.32, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(Cl)c1
InChIKey: BQONVSBPTGKRDZ-HOCLYGCPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.8, ALogP 2.89, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CC(=O)Nc1nn2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)nc2c1-c1cnn(C)c1
InChIKey: MMBUORMVFSLTCE-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.55, ALogP 3.82, HBA 7, HBD 1, PSA 97.42, QED 0.48
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: BVSIZDQHJCGHDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 391.48, ALogP 2.02, HBA 8, HBD 4, PSA 118.78, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: OOXYSQKNWMKEJL-KAGYGMCKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3/CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3/CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 570.5, ALogP 6.32, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)cc1
InChIKey: HZBJZVMDTJBVGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 728.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.52, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: WIDNAJNXDPHROL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.33, ALogP 2.82, HBA 5, HBD 3, PSA 82.45, QED 0.81
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(C(=O)N(C)C)cc1
InChIKey: AGZHJVCAVPPWCO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.52, ALogP 4.17, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(Nc2ncccn2)o1
InChIKey: ABHQPKFAWBLZQM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.24, ALogP 2.18, HBA 8, HBD 1, PSA 119.87, QED 0.57
Compound (SMILES): CC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIKey: VQQAPSWEZIPTFV-OAHLLOKOSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 430.5, ALogP 4.86, HBA 5, HBD 1, PSA 65.77, QED 0.61
Compound (SMILES): C[C@H](CO)NC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZBPCUXSYTLLYOZ-PXDNOPAQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: UPRMDTQPHNTARK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.83, ALogP 5.47, HBA 7, HBD 2, PSA 119.28, QED 0.27
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC[C@H](C)c2ccccc2)CC1
InChIKey: POEKRJYEMCDIMO-SPYAMJAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 720.96, ALogP 2.17, HBA 7, HBD 7, PSA 186.79, QED 0.1