lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1
InChIKey: BWGKLNZDMAUPGD-IYBDPMFKSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.43, ALogP 4.82, HBA 5, HBD 0, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
InChIKey: WEHOIIGXTMKVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 336.42, ALogP 4.98, HBA 4, HBD 1, PSA 47.14, QED 0.57
Compound (SMILES): CC(C)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: YAFZKNDUZDZTNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.36, ALogP 2.92, HBA 4, HBD 2, PSA 72.42, QED 0.78
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)ccn2)o1
InChIKey: SRAFAWRKGMDOBG-OAHLLOKOSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.48, ALogP 2.2, HBA 7, HBD 3, PSA 134, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCCC2)n2cc[nH]c(=O)c12
InChIKey: OMNPLHXGJGPQIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 415.52, ALogP 3.69, HBA 5, HBD 2, PSA 92.67, QED 0.66
Compound (SMILES): CC(C)(NC(=O)c1cn(CCCCCO)c2ncccc12)c1ccccc1
InChIKey: FYNDDROBTGISEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.48, ALogP 3.86, HBA 4, HBD 2, PSA 67.15, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(c1)B(O)OC2
InChIKey: VXDGEAYKTHEYPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 177.95
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP12
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: JOJWCXZGPJMGIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCOC(=O)N1CC/C(=C/C#Cc2cccc(C)n2)C1
InChIKey: NDVDBJIRXMBDOD-AUWJEWJLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): N#Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ORVUQUVOQDQWHZ-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cell membranes assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding after 90 mins
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.55, ALogP 2.02, HBA 7, HBD 3, PSA 118.71, QED 0.62
Compound (SMILES): CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F
InChIKey: FAIZUAWLKOHMOP-ZOIXLQFFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 5alpha reductase in human prostate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.59, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: CPSODRKPODIGBJ-XIEYBQDHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.41, ALogP 2.56, HBA 7, HBD 3, PSA 140.31, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(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)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=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: CLLGHLBOKBGPOO-BZOQINTHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3734.22
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOLUYNYFTNDDTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 587.5, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.34
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: RZBBQNAIKHGIFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 462.55, ALogP 3.65, HBA 6, HBD 2, PSA 101.04, QED 0.5
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)nc(N)[nH]c43)c2n1
InChIKey: OBVRMYNUIAANLG-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 689.43, ALogP -2.76, HBA 21, HBD 8, PSA 355.67, QED 0.1
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human N-terminal GST-fused CDK4 (S4 to E303 residues)/cyclin D1 (Q4 to I295 residues) expressed in baculovirus infected Sf9 insect cells using RPPTLSPIPHIPR as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-n3cc(COc4cccc(F)c4)nn3)cc2)cc1
InChIKey: BIKSUXHSIWAHJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.53, ALogP 6.64, HBA 7, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)C2CC1
InChIKey: LAOQYXNUSDEVJK-NGBOBVBESA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of 30 uM andrographolide-induced intracellular calcium level 100 uM by FLIPR assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.35, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLOQCPGEMKIJBX-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COc1ccc(-c2c(OCC(=O)Nc3cccc4ccccc34)oc3ccccc3c2=O)cc1OC
InChIKey: XHPZUDHNRXYEOQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.5, ALogP 5.65, HBA 6, HBD 1, PSA 87, QED 0.32
Compound (SMILES): COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: SBNPTOQDKINYCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.37, ALogP 3.24, HBA 6, HBD 1, PSA 74.44, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: CIGGJCXXKHDLMB-ZHACJKMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase12 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 500.42, ALogP 5.07, HBA 6, HBD 1, PSA 63.69, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccs4)n2)C3)n(C)c1=O
InChIKey: YQRZRTIMIDGUQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 414.52, ALogP 1.63, HBA 10, HBD 0, PSA 77.95, QED 0.51
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: QVJYNGNHBJDXQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.57, ALogP 3.21, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: CNZBEMAMJJVIBN-SSUZURRFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 775.65, ALogP -0.72, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)cn2)cc1)NO
InChIKey: JXCWYACGTXCGDU-BJMVGYQFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.9, ALogP 4.52, HBA 8, HBD 4, PSA 116.99, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CHQPVKQIKUZXJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.7, ALogP 3.35, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): Cc1nc2sc(C(=O)NC[C@@H](C)c3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIKey: WUSFNASFKWPOOP-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.53, ALogP 3.55, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12
InChIKey: IKVMUHKOZGZFPW-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 503.38, ALogP 2.87, HBA 7, HBD 0, PSA 88.65, QED 0.4
Compound (SMILES): NCc1ccc(S(=O)(=O)C2CCCCC2)s1
InChIKey: YYGAAHCOPUBUEB-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.4, ALogP 2.31, HBA 4, HBD 1, PSA 60.16, QED 0.91
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: NDOSSVSVYPBESY-PZMJSKFESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by SLIGKV-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 2448.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: IIBXFUOKWUWBBF-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 3360.72
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: PRPJLTBJAUNPBJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 896.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 716.79, ALogP 7.99, HBA 10, HBD 0, PSA 112.83, QED 0.11
Compound (SMILES): CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIKey: FNGNFKLDKUCGLD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 574.01, ALogP 4.47, HBA 8, HBD 2, PSA 106.17, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ITBFUPXYZRTBGZ-WPIPPELCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of C-terminal His6-tagged linked Dengue virus serotype 2 NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1621.93
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: OPELYZQWTVKOJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.69, ALogP 3.04, HBA 9, HBD 2, PSA 119.45, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)n3c4c(cccc42)CCC3)CC1
InChIKey: HKOFHLGKVUBWFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.61, ALogP 4.14, HBA 6, HBD 0, PSA 42.64, QED 0.46
Compound (SMILES): CCC(=O)N[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1.O=C(O)C(F)(F)F
InChIKey: BKFNRYCNSLJHDB-UTONKHPSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 5 nM [3H-pyrilamine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.43, ALogP 2.04, HBA 5, HBD 2, PSA 70.15, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: HGCJKDOLUCMPFE-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 524.55, ALogP 4.62, HBA 7, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(F)cc1
InChIKey: MQZJFJAWNZWGRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.3, ALogP 1.51, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): Cl.c1ccc(CCCCN2CCCc3[nH]c4ccccc4c3C2)cc1
InChIKey: LZSQOYVTOYGVCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1)c1ccc(S(=O)(=O)F)cc1
InChIKey: UFKBEUSIUABBTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 3 hrs followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation spectrometry method
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 518.49, ALogP 5.28, HBA 6, HBD 1, PSA 93.43, QED 0.28
Compound (SMILES): CC(C)C[C@H](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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=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: FICXFWNJOAALAY-KIJFRTIESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2.609 nM (pChEMBL 8.579999923706055)
Descriptors: MW 3772.23
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1
InChIKey: SBRRGTBDKMGSKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.46, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCCC(=O)NO)c2ccccc2n1
InChIKey: XQCPGFJFDSSKBD-HNNXBMFYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-fusion tagged HDAC5 (657 to 1123 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 434.5, ALogP 3.47, HBA 8, HBD 4, PSA 141.6, QED 0.17
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccccc1Cl
InChIKey: MEJURODZYNHRQF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 233.7, ALogP 3.32, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CN(CCOc1cc(COc2ccccc2)on1)CC1CC1.Cl
InChIKey: NFGGGYAGYQIJAW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells measured after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 2.97, HBA 5, HBD 0, PSA 47.73, QED 0.71
Compound (SMILES): Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZWKUWBHNJVBBRL-NFASUMMFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 673.43, ALogP -1.74, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)B(O)OC2)C(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: RMQDZBWHFFNTJD-IBGZPJMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 495.11
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: DSPKUBIDSPBFFS-SSUZURRFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 659.19, ALogP 0.53, HBA 7, HBD 7, PSA 231.26, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Br
InChIKey: MOQPYUBNCWCUAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 437.38, ALogP 2.24, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2C(=O)NC(=O)C23CCCc2ccccc23)cc1
InChIKey: JAVDYLNBJZIQBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat lens assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis relative to control
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.44, ALogP 2.36, HBA 5, HBD 1, PSA 100.62, QED 0.63
Compound (SMILES): CC(C)C[C@H](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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AQFMCHAQHTWXNK-KXQCFMTKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.338 nM (pChEMBL 9.470000267028809)
Descriptors: MW 4004.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: OGNPHIXMBSOLHD-LAGNKGSJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK-293T cells cotransfected with beta-galactosidase assessed as cAMP activation by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3042.6
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCO)c1
InChIKey: UVUZILRDAIQCNT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of human PRMT8 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 299.37, ALogP 2.23, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Br)cc2S(=O)(=O)N1
InChIKey: VTJWRYVVYUVXJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 277.1, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QAMNGPKNWWTUNS-KXCTZEPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1167.37
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIKey: FETNGKPEELWQKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-Methylhistamine from rat histamine H3 receptor expressed in HEK293T cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 479.71, ALogP 4.81, HBA 4, HBD 2, PSA 68.82, QED 0.21
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Sc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: IDOQMXBEHQBTSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [32P]S1P from recombinant human S1PR5 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.72, ALogP 6.58, HBA 6, HBD 2, PSA 95.94, QED 0.32
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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=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)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=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: DFJQVFDXUHDLDY-COJFGNDKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.764 nM (pChEMBL 9.119999885559082)
Descriptors: MW 3676.19
Compound (SMILES): Cc1ccc(CSc2nc3[nH]c(C)cc(=O)n3n2)cc1
InChIKey: GNAPJGIFWQKUOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.36, ALogP 2.33, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ccccn4)c3c2)ccc1F
InChIKey: QMNIVESMZXTVLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 317.37, ALogP 4.59, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: ITAROYDDSYQUPB-RRHSQXQGSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 390.84, ALogP 3.9, HBA 4, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: DKWADMRWUAEMEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.67, ALogP 8.02, HBA 5, HBD 0, PSA 51.91, QED 0.11
Compound (SMILES): COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
InChIKey: WEHOIIGXTMKVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 336.42, ALogP 4.98, HBA 4, HBD 1, PSA 47.14, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)B(O)OC2
InChIKey: VXDGEAYKTHEYPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 177.95
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
InChIKey: ZGBAPSHWPBXEKN-QFZRFWILSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Selectivity interaction (MMPs panel (Panlabs panel, Bayer)) EUB0000725a MMP13
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.57, ALogP 3.6, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): CCOC(=O)N1CC/C(=C/C#Cc2cccc(C)n2)C1
InChIKey: NDVDBJIRXMBDOD-AUWJEWJLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC(NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)(c1ccccc1)C(F)(F)F
InChIKey: FAIZUAWLKOHMOP-ZOIXLQFFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of type 1 5alpha reductase in rat prostate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.59, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(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)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=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: CLLGHLBOKBGPOO-BZOQINTHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 3734.22
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)o1
InChIKey: RZBBQNAIKHGIFW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.55, ALogP 3.65, HBA 6, HBD 2, PSA 101.04, QED 0.5
Compound (SMILES): Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)nc(N)[nH]c43)c2n1
InChIKey: OBVRMYNUIAANLG-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 689.43, ALogP -2.76, HBA 21, HBD 8, PSA 355.67, QED 0.1
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN)nc12
InChIKey: PCQPAKMJSYGXRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human full-length N-terminal GST-His6 fused CDK5 (M1 to P292 residues)/N-terminal His6-tagged p25 (A104 to R307 residues) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.56, ALogP 4.2, HBA 7, HBD 3, PSA 105.4, QED 0.29
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: KRFUPWONDXEJMB-AOYPEHQESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Activity at RORbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.6, ALogP 5.59, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: BDXBDXZHMOFNOY-INIZCTEOSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.46, ALogP 1.59, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)C2CC1
InChIKey: LAOQYXNUSDEVJK-NGBOBVBESA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of 100 uM absinthin-induced intracellular calcium level 100 uM by FLIPR assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 252.35, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PLOQCPGEMKIJBX-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at full length human mineralocorticoid receptor expressed in human U2OS cells by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: SBNPTOQDKINYCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 3.24, HBA 6, HBD 1, PSA 74.44, QED 0.75