lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1
InChIKey: IBHARKZDQBGJAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.56, ALogP 4.56, HBA 7, HBD 1, PSA 86.27, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccc1OC)c1cc(Br)ccc1O2
InChIKey: MJGWQFNSTKSZTJ-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 503.39, ALogP 4.7, HBA 5, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C(F)(F)F)ccc2NC2CCCCC2)cc1
InChIKey: XJDKAYNXWDBPPR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.45, ALogP 5.39, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(Cl)cc1Cl
InChIKey: PSKSKJLNKNYOLX-RHZNCDFESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 44020 nM (pChEMBL 4.360000133514404)
Descriptors: MW 806.61, ALogP 3.12, HBA 18, HBD 0, PSA 215.56, QED 0.2
Compound (SMILES): CCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: SUFZTAQHSUQWTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.36, ALogP 5.93, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: SKIWDLQLZWSHPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.36, ALogP 2.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: RLVXEHCCQLTFMJ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 405.5, ALogP 3.82, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl
InChIKey: PTYCXMZTZKJFLY-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.37, ALogP 3.93, HBA 8, HBD 0, PSA 82.67, QED 0.31
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cccc(Cl)c23)nc2c1CCCC2
InChIKey: VYNMMNYWFMDPRI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 370.88, ALogP 3.27, HBA 4, HBD 2, PSA 61.02, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)nc1
InChIKey: HLTMUGWRUYPXBS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP 3.08, HBA 8, HBD 2, PSA 117.18, QED 0.47
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C3CCCCC3)CC2)c1
InChIKey: VCXOANNNXFITEU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C(=O)N(C)C)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: DGBITSIPVFRMQK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.53, ALogP 3.77, HBA 7, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): c1ccc(CCC2CCN(CCNC3CCN(Cc4ccccc4)C3)CC2)cc1
InChIKey: NFJKWJFFIUIDPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate pre-incubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.6, ALogP 4.2, HBA 3, HBD 1, PSA 18.51, QED 0.69
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](N)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SBMBEEAHLHJZTA-HEPJRUFNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 639.76, ALogP 0.39, HBA 8, HBD 7, PSA 198.77, QED 0.16
Compound (SMILES): COc1cc(OCc2cccc(CCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GCTMAXHWISBRJX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.6, ALogP 6.59, HBA 8, HBD 0, PSA 71.02, QED 0.22
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)cc1Br
InChIKey: TUCBDIPJDHYJTN-NYYWCZLTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.14, ALogP 1.32, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(C)(C)O)nc12
InChIKey: ITGJFMSGTGINBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.6, ALogP 5.01, HBA 7, HBD 3, PSA 99.61, QED 0.26
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)cc1
InChIKey: AVJKBYLJCIHZOZ-YSURURNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 478.96, ALogP 2.12, HBA 6, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): CCCNC1CN(c2ccnc(N)n2)C1.O.O=C(O)/C=C/C(=O)O
InChIKey: UZVUVIRYRBXPBX-JITBQSAISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 207.28, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): NCc1cc(Oc2cccc3c2ccn3CC(=O)N2CCCCC2)nc(C(F)(F)F)c1
InChIKey: XJZJSAGRNWQXBB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.45, ALogP 4.32, HBA 5, HBD 1, PSA 73.38, QED 0.65
Compound (SMILES): O=C(O)c1ccc(COc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: RUGMQHNOACFHCE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 364.24, ALogP 5, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CCc1cc(-c2ccsc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: ZPRZCSCMWABRPQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.52, ALogP 3.73, HBA 6, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCC(F)(F)c2nc3ccccc3[nH]2)cs1
InChIKey: GMRQDQBAZDJHPW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 24845 nM (pChEMBL 4.610000133514404)
Descriptors: MW 460.49, ALogP 3.41, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: DVYKFJKLUQRLIV-VNZCPCPBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1641.9
Compound (SMILES): C#CCN(C)Cc1ccc(Br)cc1F
InChIKey: GTYABXQUGLWTGV-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 256.12, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIKey: KJGDZAFQEKPTQO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 313.31, ALogP 2.04, HBA 5, HBD 2, PSA 116.07, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIKey: CVFQQMCXCUUBCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 54.69 nM (pChEMBL 7.260000228881836)
Descriptors: MW 575.63, ALogP 3.32, HBA 10, HBD 4, PSA 170.03, QED 0.25
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIKey: IANNKQHOTPHSQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 289.31, ALogP 2.68, HBA 4, HBD 1, PSA 82.53, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OLHBXEZIERLLSY-AKEZKNPOSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 3699.22
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC(C)(C)CC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: DZMHUZHTZIODAZ-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 550.66, ALogP 3, HBA 7, HBD 0, PSA 108.82, QED 0.4
Compound (SMILES): COC(=O)C[C@@H](C)C1=C2[C@H](O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)C[C@@H]1OC
InChIKey: VSMFGAYJUSCTLV-PZBWGBTKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 460.66, ALogP 5.1, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1ccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: SPGYWARHPDYEQD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 423.51, ALogP 3.08, HBA 5, HBD 5, PSA 114.45, QED 0.34
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2F)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12
InChIKey: YLSQNVPQNURPHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye based spectrofluorometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 477.52, ALogP 7.09, HBA 7, HBD 1, PSA 94.62, QED 0.29
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1nccs1
InChIKey: ZCWXMSGNHAXDPG-CXUHLZMHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.33, ALogP 3.45, HBA 5, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]c(N)nc21
InChIKey: SWHLSVQEFGEDKB-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 measured after 30 mins by TR-FRET assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.33, ALogP 1.67, HBA 8, HBD 3, PSA 141.64, QED 0.51
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccccc4C(F)(F)F)cn3)CC2)n1
InChIKey: ZWSHGRQGEGGLEY-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 476.43, ALogP 4.47, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey: HWJZXFZGWXECEZ-INIZCTEOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.59, ALogP 3.88, HBA 9, HBD 1, PSA 117.34, QED 0.37
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(C2CCOCC2)cn1
InChIKey: NPKIDQHSXJPGIB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.4, ALogP 2.92, HBA 6, HBD 2, PSA 94.6, QED 0.85
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C(\F)CCS)OC1=O
InChIKey: MZKAWTJEZRTNAV-FVRXXJLXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BEOISKCSPMFPLE-IXNIVROMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2884.51
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: IPZUVKDSPDAHMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 420.45, ALogP 4.99, HBA 6, HBD 2, PSA 110.15, QED 0.25
Compound (SMILES): Nc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCS(=O)(=O)CC3)c12
InChIKey: QGMMKUASYUGHIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 409.48, ALogP 1.99, HBA 9, HBD 1, PSA 121.06, QED 0.55
Compound (SMILES): O=C(OCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: QZTQQKQHRWQZMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1ccc2oc(=O)n(C)c2c1)C(=O)Nc1cccc(C)c1C
InChIKey: JJDHBDIFPQWJGK-RBZFPXEDSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of Clostridium botulinum BoNT/E light chain using GFP-tagged VAMP2/SNAP-25 (Ala128 to Gly206 residues) as substrate after 15 mins by GFP based micro plate reader method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.54, ALogP 3.08, HBA 6, HBD 2, PSA 110.41, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: HCBDAQBCKZQKTP-FKEAHFMHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 3487.05
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](CC3CCCCC3)NC(=O)C3CCCCC3)cccc12
InChIKey: RAHSNJNEANHRQP-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 541.76, ALogP 5.89, HBA 4, HBD 3, PSA 104.37, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)cc1
InChIKey: YIVJOSUQGWFTEX-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 468.51, ALogP 4.42, HBA 5, HBD 1, PSA 91.06, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCCCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: RFZNGPIYBXOUDK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 542.84, ALogP 4.4, HBA 6, HBD 4, PSA 139.52, QED 0.41
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)COc1ccc(Cl)cc1
InChIKey: UAOKGHVBWBQLCZ-AUEPDCJTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 434.28, ALogP 4.18, HBA 5, HBD 2, PSA 92.78, QED 0.33
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: WCEOTIVQEFHVDR-QAHFOIPXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1739.06
Compound (SMILES): O=C(NC1CCC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIKey: DXXMJCZGYYBPTF-FOIFJWKZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.54, ALogP 2.14, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)cc(C(F)(F)F)c1
InChIKey: MRCKFMFNGXKKMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.51, ALogP 5.18, HBA 7, HBD 1, PSA 87.66, QED 0.42
Compound (SMILES): O=C(NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1)c1ccccc1
InChIKey: IGHKQOORAQQBQA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.44, ALogP 2.16, HBA 5, HBD 1, PSA 88.33, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HNZRMWVHYSMINN-UNYWYJBOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 4207.72
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IVYAERXAAOBLIU-FMOPUNAYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2813.47
Compound (SMILES): CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)[C@H]1OC1(C)C
InChIKey: KOOCQNIPRJEMDH-QSKXMHMESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.73, ALogP 5.59, HBA 6, HBD 1, PSA 93.2, QED 0.37
Compound (SMILES): CN(C(=O)CNC(=O)c1ccsc1)C1CCS(=O)(=O)CC1
InChIKey: QCZYUZNIYMQEIC-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 0.51, HBA 5, HBD 1, PSA 83.55, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(-c2ccccc2)n1
InChIKey: BVFXHFDWBUKFJD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 3019 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.39, ALogP 2.47, HBA 7, HBD 1, PSA 90.52, QED 0.59
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: WRIRYERYALMTGC-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.39, ALogP -1.1, HBA 7, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)CCc1ccccc1
InChIKey: SPZCGNHTIWEWEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.88, ALogP 1.1, HBA 5, HBD 2, PSA 137.39, QED 0.74
Compound (SMILES): CCNC(=O)c1c(O)c2ccncc2[nH]c1=O
InChIKey: RTMUDFJHLBNEDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 233.23, ALogP 0.38, HBA 4, HBD 3, PSA 95.08, QED 0.7
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2C)c2cc(C3CCS(=O)(=O)CC3)ccc2n1
InChIKey: HTHRWVNKTGKYAS-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.57, ALogP 5.31, HBA 6, HBD 2, PSA 97.97, QED 0.48
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC(F)(F)CC1
InChIKey: FTWVQWDCMSVRMY-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 60 mins by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 446.51, ALogP 3, HBA 8, HBD 1, PSA 93.76, QED 0.63
Compound (SMILES): COc1ccccc1OCC(=O)NC1CCC(Oc2nc(C)cc(C)n2)CC1
InChIKey: NNZJMNLJLAJESX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 385.46, ALogP 2.99, HBA 6, HBD 1, PSA 82.57, QED 0.79
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: CXSQMXRQOZZFLD-FHSNZYRGSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of human SGK by mobility shift assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 499.35, ALogP 3.89, HBA 6, HBD 3, PSA 92.32, QED 0.48
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PKWOQDRNBAJJIE-RPQNIXCPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2949.52
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1NS(=O)(=O)C1CC1
InChIKey: AGOYGVUBBZTSDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.58, ALogP 2.35, HBA 9, HBD 2, PSA 118.57, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: VAEAIKOFOGHHPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 670.64, ALogP 5.42, HBA 9, HBD 1, PSA 121.52, QED 0.2
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCCCC1
InChIKey: KCUYWMNZTWYNHD-MTFLDOHZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 945.27, ALogP 11.8, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: PLFOXXLWAYUPME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 450.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.56, ALogP 5.71, HBA 4, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): O=C1Nc2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: KXVJOZBQCTUYNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 384.87, ALogP 2.79, HBA 4, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCCCCCN3CCc4ccccc4C3)cc2O)cc1
InChIKey: LIZMCFOGSREMCG-QGOAFFKASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 498.67, ALogP 6.35, HBA 5, HBD 1, PSA 53.01, QED 0.18
Compound (SMILES): CCNC(=O)c1cccc(Nc2cc(Nc3cc(C)c(F)cn3)ncc2C(=O)NC)c1OC
InChIKey: RICNXMRLMWKLOK-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.49, ALogP 3.53, HBA 7, HBD 4, PSA 117.27, QED 0.41
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RRUCNIDBIJSCKU-LOTBSJHJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 7405 nM (pChEMBL 5.130000114440918)
Descriptors: MW 799.98, ALogP 2.96, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: OMYFIIAHAPRCDY-MLPAPPSSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.22, ALogP 3.89, HBA 5, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AQCUTEKWNAVLIP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 < 6.2 nM (pChEMBL 8.208000183105469)
Descriptors: MW 402.46, ALogP 5.68, HBA 6, HBD 2, PSA 97.42, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BXIUAFARVFPBEG-UNHKFAEPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6146 nM (pChEMBL 5.210000038146973)
Descriptors: MW 2935.59
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1
InChIKey: YYPKOKGUANCEFA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.47, ALogP 3.09, HBA 7, HBD 2, PSA 116.23, QED 0.53
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)=C/C(=N/O)c2ccccc21
InChIKey: KRANDCBXTYZPME-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.91, ALogP 4.44, HBA 5, HBD 3, PSA 90.79, QED 0.39
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: WIQIORLBRBKPJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 40430 nM (pChEMBL 4.389999866485596)
Descriptors: MW 521.4, ALogP 4.66, HBA 5, HBD 2, PSA 96.85, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: GLHOOOLGVTYXLZ-JFILWDMUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1847.16
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(N)ncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XLIKVZZXWJTLJJ-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 596.67, ALogP 1.75, HBA 11, HBD 3, PSA 199.47, QED 0.15
Compound (SMILES): Cc1cc(OCCNCCN)ccc1C(C)C
InChIKey: CVTFKESRGOHKAW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 236.36, ALogP 2.05, HBA 3, HBD 2, PSA 47.28, QED 0.71
Compound (SMILES): FC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1
InChIKey: PQIPHPJTXASJCN-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.62, ALogP 4.87, HBA 6, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): COC(=O)C1=CC(C)=COc2oc3cccc(O)c3c(=O)c21
InChIKey: FAMOKUUPFRSSLA-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full-length human GST-tagged MALT1 isoform A (824 residues) expressed in Escherichia coli using Ac-LRSR-MCA as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 300.27, ALogP 2.35, HBA 6, HBD 1, PSA 85.97, QED 0.81
Compound (SMILES): O=C(NCCC1CCCC1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: GLQVGHCZPIKTMC-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 316.4, ALogP 1.85, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(C(F)(F)F)n1
InChIKey: YYEDADXYHIHBDG-DOTOQJQBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.91, ALogP 1.2, HBA 8, HBD 2, PSA 148.66, QED 0.59
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCC3CCCCC3)CC2)c2ccccc21
InChIKey: XDSZKZOLLACLGI-WQQJRXGJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.48, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1OC
InChIKey: FJADLCHMYSXDAL-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 4.32, HBA 7, HBD 1, PSA 72.92, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LZEFLOAJDPZJEH-IQXXSZHYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1576.76