lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2F)c(=O)[nH]1
InChIKey: AYIQOHIKYMTQKG-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.37, ALogP -0.23, HBA 8, HBD 8, PSA 242.62, QED 0.26
Compound (SMILES): CC(C)[C@H]1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-GOSISDBHSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to ENL YEATS domain (unknown origin) assessed as dissociation constant incubated for 15 mins biolayer interferometry
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)NC1CC1
InChIKey: YZDLSWZMEUYIOS-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 401.59, ALogP 5.95, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc(OC)c1OC
InChIKey: OWKOEGPVOFSDSF-PKNBQFBNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.49, ALogP 4.56, HBA 8, HBD 1, PSA 95.7, QED 0.31
Compound (SMILES): O=c1c(N2CCOCC2)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: PEUNTVJOKLUGGL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.48, ALogP 2.39, HBA 9, HBD 0, PSA 90.44, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 10478 nM (pChEMBL 4.980000019073486)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: RKOIKQJKAURNHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 656.14, ALogP 2.31, HBA 9, HBD 5, PSA 193.2, QED 0.07
Compound (SMILES): COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCNCC3CCCO3)c2cc1OC
InChIKey: BSTIRUVXMILTHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 22.36 nM (pChEMBL 7.650000095367432)
Descriptors: MW 490.52, ALogP 5.48, HBA 6, HBD 1, PSA 61.84, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1OC
InChIKey: PSIYEXPRKAXTMF-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.51, ALogP 3.62, HBA 9, HBD 1, PSA 123.85, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])C([2H])([S+]([O-])c1ccccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl)C([2H])([2H])[2H]
InChIKey: HEZFNUSPRZPHLI-CIELXEIOSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 10.04 nM (pChEMBL 8)
Descriptors: MW 586.16, ALogP 5.26, HBA 9, HBD 3, PSA 117.71, QED 0.18
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: TVTINLFHNUAYJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 704.83, ALogP 6.76, HBA 10, HBD 2, PSA 145.4, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN(C)CCCCCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: XCRZYFWVSPFQKV-RUDCESOPSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1002.17
Compound (SMILES): CCN(CC)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BFIKJUDCRRKFMU-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 731.97, ALogP 8.43, HBA 9, HBD 0, PSA 116.28, QED 0.17
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-SDDMXSHDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4cnc(F)cc4C)CC3)cc2[nH]c1=O
InChIKey: LHTXWAVCOLEKHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 381.46, ALogP 2.65, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: UACKRCXQZPISQU-WDSKDSINSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.04
Compound (SMILES): CC(c1cccc(OC(=O)NCCc2c[nH]c3ccccc23)c1)N(C)C
InChIKey: NBJRQXGWAYOEEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14.82 nM (pChEMBL 7.829999923706055)
Descriptors: MW 351.45, ALogP 4.12, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)Nc2cccs2)cc1C
InChIKey: KOLVWRNNOTUMCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by differential scanning fluorimetry analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.4, ALogP 2.66, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCN1Cc2nc(Nc3cc(OC)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: IEKFJTUMPJIWIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 513.6, ALogP 3.72, HBA 9, HBD 2, PSA 120.42, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: PSOPXXBDGZDEIU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.43, ALogP 3.17, HBA 5, HBD 2, PSA 101.54, QED 0.69
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2ccc3ncccc3c2)cc1
InChIKey: YFSMREHZFNSCKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 321.34, ALogP 2.97, HBA 4, HBD 4, PSA 112.63, QED 0.26
Compound (SMILES): CCCCC(=O)N1CCCC2(CCN(c3ccccc3-c3nnn[nH]3)C2)C1
InChIKey: CUCVMFQAMWVOLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): CCn1ccc2c([C@](O)(c3cnc(C(F)(F)F)c(Cl)c3)C3CC3)n(C)nc2c1=O
InChIKey: HFRYKRJUKQOELB-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.83, ALogP 3.47, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2ccc3cc(C#N)c(=N)oc3c2)cc1
InChIKey: CMDCOKWODFLOER-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta aggregates (unknown origin) assessed as dissociation constant
Measurement: Kd = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.34, ALogP 3.52, HBA 4, HBD 1, PSA 64.02, QED 0.78
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ncc(Cl)cn5)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: DSUBEZGQZWFNOO-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 457.9, ALogP 2.97, HBA 10, HBD 1, PSA 98.29, QED 0.49
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: MPJURNPNPDQYSY-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.58, ALogP 7.36, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCCNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: KVMQLRDHTSYSGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.7, ALogP 2.9, HBA 8, HBD 3, PSA 135.76, QED 0.28
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VMKLTAACNYFJPH-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 686.89, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C6(C)C)CC4)CC3)no2)C(C)C)cc1
InChIKey: ZMDQNICGZRRDHD-CXACOAFGSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(C)ccc(O)c4C)c(=O)n(C)c3n2)nc1
InChIKey: ZJYQTZCQYFHAFJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to WEE1 (unknown origin) assessed as dissociation constant
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 403.44, ALogP 3.47, HBA 8, HBD 2, PSA 102.16, QED 0.54
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4ncc(Cl)cc43)ccc12)C(=O)O
InChIKey: OHDFOGGXZSCGHF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells by malachite green phosphate assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.88, ALogP 3.01, HBA 8, HBD 3, PSA 156.11, QED 0.28
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1cccc(Cl)c1
InChIKey: YQQQVQOQLBPTDR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human recombinant CypD extracted from Escherichia coli assessed as dissociation constant by Isothermal titration calorimetry analysis
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.81, ALogP 4.87, HBA 5, HBD 2, PSA 106.39, QED 0.45
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3(C)COC3)cc21
InChIKey: ZFBZDYLFNBXRHV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 468.56, ALogP 3.48, HBA 5, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3ccccc3)o2)c(C(=O)O)c1
InChIKey: PEYPNHICDUKODW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced cAMP decrease preincubated for 30 mins followed by MDL29,951 addition and measured after 60 mins in presence of forskolin by fluorescence based assay
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc(OC)c1OC
InChIKey: IYSQJGOQFVGLMC-CSKARUKUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 540.53, ALogP 3.62, HBA 10, HBD 1, PSA 133.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: JBLVEUZZNXAPKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)cc1
InChIKey: VPHPRDRAWMMZJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET target engagement assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.54, ALogP 5.55, HBA 9, HBD 2, PSA 115.06, QED 0.24
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccccc1F.O=C(O)C(=O)O
InChIKey: WYHRGBQMVGOLRX-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCCCn1c(=O)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc21
InChIKey: WCWQOKUQFJKNDW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.48, ALogP 5.02, HBA 4, HBD 1, PSA 64.23, QED 0.47
Compound (SMILES): COc1cc(F)ccc1[C@H]1COc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: PPKVPIRBYWUYFA-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.54, ALogP 5.13, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: KVIVYRKKFSUTIK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 481.42, ALogP 4.74, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: DXMDZNWVKLTHBW-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 303.33, ALogP 3.28, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): COC1(C(=O)N[C@@H](CCCN)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: DBAMXMMFUGUMNC-QFIPXVFZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 577.67, ALogP 2.86, HBA 11, HBD 4, PSA 164.79, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3Cl)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NIIFEVUIWLIZKK-XYPQWYOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 25240 nM (pChEMBL 4.599999904632568)
Descriptors: MW 750.02, ALogP 4.6, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): Cn1cnc(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIKey: UVTRYIARIKWFQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.35, ALogP 3.48, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cc1cc(Oc2cc(C)nn2C)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: KDKGIVYGIAYFOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: VLJVNHPBZHJKCV-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 482.36, ALogP 7.55, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(NC3CCOCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: SPRRSOCARGECLP-ITYLOYPMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 5.99, HBA 4, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): COc1cccc(S2(=O)=N[Se]c3ccc(OC)cc32)c1
InChIKey: HFLLFCKNDVBGML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 354.29
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)c2c(N)noc2n1
InChIKey: OKWBTKDHOHOOCN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 487.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.39, ALogP 4.33, HBA 7, HBD 3, PSA 149.21, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 195.12 nM (pChEMBL 6.710000038146973)
Descriptors: MW 4289.06
Compound (SMILES): C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: ZELUXPWDPVXUEI-MSOLQXFVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 330.47, ALogP 4.82, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccccc2)cc1Cl
InChIKey: HAEJYEVGEBQLON-MZJWZYIUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 511.03, ALogP 4.59, HBA 6, HBD 2, PSA 114.51, QED 0.21
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccc(NCCO)cn2)CC2CC2)cc1
InChIKey: DDCRYYSTFSJEOG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.62, ALogP 3.36, HBA 6, HBD 2, PSA 102.84, QED 0.42
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C5CC5)cn4n3)n2)C[C@@H]1F
InChIKey: LPZJHNKMOLJOSW-PZJWPPBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 511.6, ALogP 3.97, HBA 10, HBD 1, PSA 90.97, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC3(C4)OCCO3)CC2)c1C
InChIKey: CNUHCGCEAQKGMM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.99, ALogP 3.71, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(Cl)c2)cc1)NC1CC1
InChIKey: XSMRNXIWRYIUHF-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.94, ALogP 5.98, HBA 5, HBD 3, PSA 109, QED 0.27
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCO6)CC4)n3-2)OCCO1
InChIKey: KAPRJGNBYKLRNX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.94, ALogP 2.82, HBA 9, HBD 0, PSA 74.11, QED 0.55
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: GSKFRCMOYLIOBN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 503.05, ALogP 4.95, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): COc1cc2ncnc(-n3nc(N)c4cc(F)ccc43)c2cc1OC
InChIKey: QOMNFFHRQMTLFI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.71, HBA 7, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C5(CC5)C(=O)N4)c3)CC2)c(C)n1
InChIKey: NPBCVGFCFGYABT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.53, ALogP 1.86, HBA 7, HBD 2, PSA 95.39, QED 0.64
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: GCIGOSQYBDOQLE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293 cells assessed as inhibition of iE-DAP stimulated IL-8 release measured after 24 hrs by HTRF method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.51, ALogP 4.8, HBA 5, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: RQBSHIMZDAGLNN-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: RDZIAFQYBJYCHW-VQBGDGMRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 189.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.51, ALogP 2.31, HBA 7, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: YNONGKYTHUREKW-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): CCc1cc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)no1
InChIKey: VEHBBUJCSQVQOE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.41, ALogP 3.6, HBA 6, HBD 1, PSA 83.73, QED 0.6
Compound (SMILES): O=c1c2nc(Cl)ccc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: XBPSLCVGKUCGPP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 499.74, ALogP 4.68, HBA 6, HBD 1, PSA 93.95, QED 0.32
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C(C)(C)C)cc3c2)CC1
InChIKey: GUIGECLAWNMCPW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.53, ALogP 3.71, HBA 9, HBD 0, PSA 101.34, QED 0.46
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: KOETWRILRFEBDI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1C[C@H](O)C3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIKey: ILCBKPIQQXGQQW-FQRJZAEESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: AJELQFQQZDLADC-ZRDIBKRKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.45, ALogP 3.6, HBA 7, HBD 1, PSA 105.39, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NCCCCCCCCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: ZJZFNRPPFVEDDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 740.9, ALogP 4.52, HBA 8, HBD 4, PSA 184.14, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(NC(=S)N[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1
InChIKey: DTFBUIUFBIYDGX-CMPUJJQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 745.61, ALogP 3.95, HBA 13, HBD 2, PSA 173.5, QED 0.17
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): CC(C)C(=O)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: GXKZMYCKAIFSDI-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 702.89, ALogP 8.27, HBA 9, HBD 0, PSA 130.11, QED 0.12
Compound (SMILES): CCCCCn1nc(-c2ccco2)cc1C(=O)NC(C)(C)CO
InChIKey: BMEWGRZVWMXLNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.73
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: KQJCVIIOPRIRAZ-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.87, ALogP 7.91, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(F)c2)cc1)NC1CC1
InChIKey: KTPQRZJSHYONCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.47, ALogP 4.7, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)cc2)C(C)(C)C)cc1
InChIKey: IZFBTNXXALPDEM-JPTLTNPLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1009.12
Compound (SMILES): CC[C@@](O)(c1cc(F)c(Cl)c(F)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: PDJYPFMEVBDFFA-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.82, ALogP 3.65, HBA 5, HBD 1, PSA 60.05, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XHSBHHSMUAKGCT-WCFGEHGBSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 709.84, ALogP -4.28, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): O=c1c(C(F)F)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: IMRMSIITGFMODD-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.38, ALogP 3.49, HBA 7, HBD 0, PSA 77.97, QED 0.46
Compound (SMILES): CC(C)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: VJJSNNFIVGLNMC-PSWAGMNNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 702.93, ALogP 9.13, HBA 8, HBD 0, PSA 113.04, QED 0.19
Compound (SMILES): CC[C@H](C)NCc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: OEUYNUXAXGWAHE-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.04, ALogP 4.85, HBA 6, HBD 2, PSA 80.53, QED 0.39
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: BKDGYCGJTOTOOY-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 497.61, ALogP 5.84, HBA 5, HBD 1, PSA 41.93, QED 0.42
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nnn[nH]3)C(=O)O)cc2Cl)c(=O)[nH]1
InChIKey: LOIWNLZLSHHXMZ-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.86, ALogP -0.44, HBA 10, HBD 8, PSA 259.78, QED 0.2
Compound (SMILES): O=C(Nc1n[nH]c2ccccc12)c1cc(-c2cccnc2)n[nH]1
InChIKey: YHQPCQVHTWYGPL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 803.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 304.31, ALogP 2.6, HBA 4, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(CC(=O)O)c5)ccc43)cc2)on1
InChIKey: TWQQTZRZRMHPHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.54, ALogP 4.44, HBA 8, HBD 2, PSA 128.07, QED 0.34
Compound (SMILES): CC[C@@](O)(c1ccc(C(F)(F)F)nc1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: FJHCLDKSHGFEPB-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.38, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.74
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: CBESQWWQSOUASI-FTJPNXODSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1033.13
Compound (SMILES): CCCCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XPZWPLPLIDCHDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK2 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.59, ALogP 5.41, HBA 3, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)c(F)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: PDKKJSNSPGZTJL-POZUXBRTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.9, ALogP 5.02, HBA 3, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc4c(c3)COB4O)nc(NCc3ccc(F)cc3)c12
InChIKey: OMTSGVHQRNGFRX-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A by Eurofins kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.25
Compound (SMILES): N#Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ICLJWTFQQCOBDM-LICLKQGHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CSC2C=CC=CC12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc2)C(C)C)C1=O)NC(C)=O)C(C)C)C(N)=O
InChIKey: SRDLSMFXWOABFY-XGJALICPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human MDA-MB-231 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2893.51