lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)CC(N)=O)cc1OC
InChIKey: IWTRETGULSEMEN-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 444.58, ALogP 1.85, HBA 8, HBD 4, PSA 139.62, QED 0.37
Compound (SMILES): C[C@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
InChIKey: DORQQPRGWXDMDY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): CO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: COWIRHKVZQGHND-WWECUESFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 59020.11 nM (pChEMBL 4.230000019073486)
Descriptors: MW 300.4, ALogP 3.96, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC#CC(=O)N1CC[C@H](N2CN(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ATTKNMWCPOFQHD-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Irreversible inhibition of BTK (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 440.51, ALogP 3.39, HBA 7, HBD 1, PSA 87.82, QED 0.62
Compound (SMILES): O/N=C/c1c(CN2CCN(c3ccccc3)CC2)[nH]c2ccccc12
InChIKey: CVCVTMULKVMAMX-KGENOOAVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R assessed as inhibition constant
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 334.42, ALogP 3.3, HBA 4, HBD 2, PSA 54.86, QED 0.44
Compound (SMILES): Cl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1
InChIKey: UOHIWPZKYCCUGA-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.72, ALogP 4.4, HBA 8, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): CC(C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: QSEFPFCSTSMYJB-YFKPBYRVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 175.18, ALogP -0.8, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): O=C(NNCCCc1ccccc1)c1ccc(Br)cc1
InChIKey: UHIAAHUTOZSUKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.23, ALogP 3.32, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N2CCN=C2N(c2c(Cl)cccc2Cl)C3=O)cc(F)c1N1CCC(N(C)C)CC1
InChIKey: YFNATPFSAZZDDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 583.5, ALogP 5.34, HBA 8, HBD 1, PSA 80.2, QED 0.43
Compound (SMILES): COCCCN1CCC(c2noc(-c3nn(C(C)C)c4ccccc34)n2)CC1
InChIKey: KASLEYDBPDYZEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(-n2cnnc2)cc1
InChIKey: FDMDQFRWRSOCPC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QC (unknown origin)
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 203.2, ALogP 0.89, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4cccc(F)c4)c4ncn(CC5CC5)c4n3)cc2F)CC1
InChIKey: RCMKVEIPNIWUET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) using GGEAIYAAPFKK as substrate in the presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.56, ALogP 4.75, HBA 8, HBD 2, PSA 74.14, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O/N=C3\CCc4ccccc43)cc2)cc1
InChIKey: LDKBJOMKONVJBB-AGTOSCPPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 383.45, ALogP 5.32, HBA 4, HBD 0, PSA 47.89, QED 0.33
Compound (SMILES): O=C1NC(SSC2NN=C(c3cc(F)ccc3NC(=O)c3ccc(F)cc3)C(=O)N2)NN=C1c1cc(F)ccc1NC(=O)c1ccc(F)cc1
InChIKey: PIPBSFBCZFZDKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 722.71, ALogP 4.24, HBA 10, HBD 6, PSA 165.18, QED 0.11
Compound (SMILES): NC1=NC2C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](c3nc(N)c[nH]3)C2N1
InChIKey: HKSRLKTZBMVVLG-ZVGJLSCZSA-N
Target: VIP peptides (SINGLE PROTEIN), Homo sapiens
UniProt: P01282
Assay: Displacement of [125I]-VIP from Vasoactive intestinal peptide (unknown origin) incubated for 120 mins by gamma scintillation counter analysis
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 622.33, ALogP 1.41, HBA 7, HBD 8, PSA 194.89, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: ROJSRCBJNYSQLT-CBDDOTRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 4446.95
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(CCN(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: IRUAARSJQLHNKG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant Wee1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.58, ALogP 3.24, HBA 9, HBD 2, PSA 101.1, QED 0.36
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCCc1ccccc1
InChIKey: ISJIZBWOPDVSAY-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 272.35, ALogP 1.03, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@H](CS[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: LYYIWXWJILRCRU-DZFMWJPYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 2386.23
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2CCc2cccc(C(=O)O)c2)c(C)c1C
InChIKey: TXPFUNMYZKEQML-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.53, ALogP 4.6, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccncc1NC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: DHZZLYIYWJJLRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 393.43, ALogP 2.45, HBA 7, HBD 1, PSA 106.32, QED 0.57
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3S(C)(=O)=O)c2)n1
InChIKey: VAOLRFKJTAEDTE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 476.54, ALogP 4.36, HBA 7, HBD 2, PSA 105.56, QED 0.38
Compound (SMILES): COC[C@H]1O[C@@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2OC3O[C@]21O[C@@]3(C)[C@@H]1CO1
InChIKey: SMQRKTIIIYTOTN-OGFXTBPQSA-N
Target: 14-3-3 eta/c-RAF (PROTEIN COMPLEX), Homo sapiens
UniProt: P04049
Assay: Stabilization of 14-3-3 eta (unknown origin)/ c-Raf (unknown origin)
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 622.75, ALogP 2.21, HBA 11, HBD 3, PSA 137.83, QED 0.27
Compound (SMILES): O=C(Nc1cncc(-c2ccncc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: MAEBGEQKDJPVBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 359.39, ALogP 3.14, HBA 5, HBD 2, PSA 96.87, QED 0.73
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: VCZPJHYQIPIKSV-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 510.57, ALogP 4.46, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): CC1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
InChIKey: QRHBXQAFGLVWFW-XZPFMNNQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 302.46, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC1(CO)CC1)OC(=O)CCCCCCCCCCC
InChIKey: GEUNODJJYFNGNC-LOYHVIPDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 628.96, ALogP 6.98, HBA 8, HBD 3, PSA 127.95, QED 0.06
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIKey: GGUHDJWTOGQXHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.4, ALogP 4.63, HBA 6, HBD 1, PSA 96.44, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc5c(c4)COC5)n3)ccc12
InChIKey: COJRHISJEWADDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 417.43, ALogP 3.22, HBA 9, HBD 2, PSA 125.39, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCC(F)(F)CC1
InChIKey: OSQRDTGDOMJJLV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.49, ALogP 4.05, HBA 8, HBD 2, PSA 101.96, QED 0.44
Compound (SMILES): Clc1ccc2c(c1)N(CCN1CCOCC1)c1ccccc1S2
InChIKey: YWLZPZFCSQIGKL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.88, ALogP 4.27, HBA 4, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): C/C(=N\OCc1cc(C)cc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(C)c1
InChIKey: FRXMQKNNPPNQNJ-ZSNJKBEMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 523.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 594.59, ALogP 7.95, HBA 7, HBD 1, PSA 103.38, QED 0.14
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: MKEQAGRQJBGQAW-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.56, ALogP 4.28, HBA 9, HBD 1, PSA 125.03, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YGKPTROMOIDHJD-LLGNKTCUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to HER2 in human BT-474 cells assessed as dissociation constant by measuring high affinity ligand binding site by LigandTracer technique
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1377.43
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2c(NCC3CC3)cnc12
InChIKey: KVVPUEYLAZZLFF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.46, ALogP 3.43, HBA 7, HBD 2, PSA 87.45, QED 0.63
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]3C[C@@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-WNQFUHBBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in HEK293 cells assessed as cAMP level by GloSensor cAMP assay
Measurement: EC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CC(=O)NCCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIKey: ZJRZWWGSQJZWFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.95, ALogP 4.67, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCNC(=O)Cc1cccc(CC(=O)OC)c1
InChIKey: LIXABKAVBPBYBQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 2.98, HBA 7, HBD 3, PSA 119.23, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: OBXDPJWJEONRBU-YSYXNDDBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.58, ALogP 4.12, HBA 7, HBD 2, PSA 123.42, QED 0.36
Compound (SMILES): O=C1N=C(Nc2nc3ccccc3s2)S/C1=C\c1ccc(O)cc1O
InChIKey: VSKDQHKOFZQRSS-AUWJEWJLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.43, ALogP 3.79, HBA 7, HBD 3, PSA 94.81, QED 0.6
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DDEWQOWVNDYQSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 499.62, ALogP 3.86, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN2CCCC2)cc1
InChIKey: PMQLPEYHRWYHKP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.63, ALogP 4.13, HBA 7, HBD 2, PSA 93.37, QED 0.35
Compound (SMILES): CCCc1nnsc1C(=O)Nc1nc(SCc2ccccc2)ns1
InChIKey: QKWXOUKSWCMBBN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.52, ALogP 3.89, HBA 8, HBD 1, PSA 80.66, QED 0.63
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)c2ccccc2C(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: HRRONWHTRUVSJT-XPSQVAKYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 747.04, ALogP 9.8, HBA 4, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): Cc1ccc2c(=O)n(CC3(O)CCN(C(=O)C(C)Cc4ccccc4)CC3)cnn12
InChIKey: CYGQKLHSNBMMAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 2.04, HBA 6, HBD 1, PSA 79.84, QED 0.7
Compound (SMILES): CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MRQQSKXIGCYVBN-INIZCTEOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.03, ALogP 6.35, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCS(C)(=O)=O)cc1OC
InChIKey: CRXIWMAAFKVAFF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.62, ALogP 2.7, HBA 9, HBD 2, PSA 133.5, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: OFHQKXOJVVPPJN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 61243 nM (pChEMBL 4.210000038146973)
Descriptors: MW 363.44, ALogP 3.25, HBA 4, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: FSDGOJSCOXFEFN-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.54, ALogP 4.41, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ccc(-c3ccc(Nc4ccc(C)cc4)c4c(S(=O)(=O)O)cccc34)c3cccc(S(=O)(=O)O)c23)cc1
InChIKey: WOAHRDOCGJWELW-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 624.74, ALogP 8.26, HBA 6, HBD 4, PSA 132.8, QED 0.13
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(CC(C)C)N1C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C1C3
InChIKey: NXNRAECHCJZNRF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in dog MDCK-MDR1cells by calcein AM accumulation assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C\c1ccc(O)cc1)C(=O)N2
InChIKey: XYNPJKMWEXNIFL-OVCLIPMQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 34440 nM (pChEMBL 4.460000038146973)
Descriptors: MW 294.31, ALogP 2.84, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC(C)CC(=O)NC[C@H]1CC[C@H](NC(=O)c2nc3ccccc3cc2O)[C@H](O)O1
InChIKey: DFAGWXVWJYTEEG-IVZHQMGZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by colorimetric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.46, ALogP 1.7, HBA 6, HBD 4, PSA 120.78, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1Cl
InChIKey: USXGEUOADKRJJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.85, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)s1
InChIKey: PNHKXYSTFYQQNE-UITAMQMPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.37, ALogP 2.13, HBA 7, HBD 1, PSA 80.13, QED 0.86
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1OC
InChIKey: UIDIXJDVWRUNFL-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 456.64, ALogP 2.68, HBA 8, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): C/C(=N\OCc1cncc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(F)c1
InChIKey: GXSYXPPLLMMFNN-QNVXDBMFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 727.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 585.51, ALogP 6.87, HBA 8, HBD 1, PSA 116.27, QED 0.12
Compound (SMILES): C[C@@H](CO)Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: VKQFYXRYOWQEDG-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.37, ALogP 2.21, HBA 8, HBD 3, PSA 122.72, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2ccc(NC(=O)Cc3csc(NC(C)=O)n3)cc2s1
InChIKey: OALQOPBHQOHIBI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 418.5, ALogP 3.03, HBA 7, HBD 4, PSA 125.11, QED 0.49
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)nc1O
InChIKey: SEMROMMAINODMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 235.26, ALogP 2.3, HBA 5, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: JTBZUSIDMCXPIU-ZYHUDNBSSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 259.36, ALogP 1.97, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: WXOVOSNHBREVJB-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.35, ALogP 1.52, HBA 5, HBD 2, PSA 113.43, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(=O)O)c(OCc3cccc4ccccc34)c2)cc1
InChIKey: WXUIWXMHRWMXLO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS by LC-MS assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.46, ALogP 5.74, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(C)n1nc(N2CC(CO)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: HNTONTFODLPNDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human NCI-H292 cells harboring harboring wild type EGFR preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 509.6, ALogP 2.18, HBA 12, HBD 2, PSA 143.95, QED 0.36
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCCCC)[C@H](C(=O)NCCCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCCCC
InChIKey: JOLYWWJPWHBNHY-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 893.31, ALogP 8.97, HBA 6, HBD 4, PSA 157.02, QED 0.05
Compound (SMILES): CC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: AMVDOFFKSJJORQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.87, ALogP 2.42, HBA 6, HBD 2, PSA 112.28, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccc(F)cc2)cc1Cl
InChIKey: TYLQAPCJUYVGFA-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 44970 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.78, ALogP 2.44, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CC(C)n1nc2ncnc(N)c2c1C1C=c2cc(O)ccc2=N1
InChIKey: ULTBPCMFBBBUND-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 assessed as dissociation constant
Measurement: Kd = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.35, ALogP 0.85, HBA 7, HBD 2, PSA 102.21, QED 0.73
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)Nc3cccn(CC(N)=O)c3=O)cc2c1)C(C)C)C(C)C
InChIKey: XIJJGLAIQXYXEV-FLOGJHMHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1069.27
Compound (SMILES): COc1ccc2[nH]c3c(-c4cn(C)c5ccccc45)nccc3c2c1
InChIKey: QZPUSPUBLDWGKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5AR (unknown origin) assessed as inhibition constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 327.39, ALogP 4.88, HBA 3, HBD 1, PSA 42.84, QED 0.5
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/C3CCCCC3)S2)s1
InChIKey: VJQIWNQCEKHXCI-YFHOEESVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.43, ALogP 3.16, HBA 6, HBD 1, PSA 67.24, QED 0.85
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\CC/C(=C\c3ccccc3C(F)(F)F)C2=O)cc1
InChIKey: FEYZPUWEIHUHHS-NWILIBCHSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.48, ALogP 5.87, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): C=C[C@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@@H]1c1ccccc1
InChIKey: APKOMUKVJQRPHO-IZLXSDGUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.59, ALogP 6.57, HBA 5, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QSIJWQZILWJPQB-WVKITUBLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 4256.76
Compound (SMILES): CC(=O)N1NC(c2ccccc2)=CC1c1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: NSOLIUGYNSIONV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) at 0.5 uM by colorimetric assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 522.63, ALogP 4.48, HBA 8, HBD 1, PSA 84.53, QED 0.38
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: SNJUIXSSEIVANC-MOHPQNJESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3698.28 nM (pChEMBL 5.429999828338623)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCc4c(F)cccc4Cl)n23)cc1
InChIKey: DTDZVRUNZVEBLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 389.91, ALogP 5.85, HBA 5, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: RVBDRPKICPOPTK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 592.68, ALogP 4.98, HBA 10, HBD 1, PSA 141.27, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CC[C@@H]2NC(=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](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(N)=O)NC(=O)CNC1=O
InChIKey: FEYLEFUBCXEKAO-OZQOVSETSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by fluorescence polarization assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2540.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: LSRHPYODVODDAU-DNYYETACSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 incubated for 1 hr by absorbance based analysis
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 955.01, ALogP -3.58, HBA 15, HBD 13, PSA 408.38, QED 0.09
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCCN3CCCCC3)c2n1
InChIKey: XVHUMLGWBKZTRZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.57
Compound (SMILES): Cc1ccccc1C1=NN(C(=O)c2ccncc2)C(C)(C)C1
InChIKey: YQBXKJJOBGJGKY-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cn(C)c3nc(=O)n(C)c(=O)c-3n2)cc1
InChIKey: WIFUUUZACLMGEW-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta catenin/Tcf4 (unknown origin) protein protein interaction
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.45, ALogP 1.37, HBA 8, HBD 0, PSA 82.25, QED 0.61
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)s1
InChIKey: FGJSZSWCRGILQE-POHAHGRESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.28, ALogP 3.5, HBA 6, HBD 1, PSA 67.24, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIKey: ZZWGQJXXIPOPIL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.96, ALogP 4.85, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccccc1OC
InChIKey: YPFONUSMUPFYJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 648.49, ALogP 8.16, HBA 7, HBD 1, PSA 91.68, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)c([N+](=O)[O-])c1
InChIKey: PWOHSPGVZLBKTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.44, ALogP 2.25, HBA 7, HBD 1, PSA 132.84, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)sc2c1
InChIKey: QBBSLRFTGZHAMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 416.47, ALogP 5.35, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): N#Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIKey: LEHRPCYLYKNQRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.52, ALogP 5.08, HBA 6, HBD 2, PSA 109.96, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ccc4ncc(=O)n(-c5ccc(N)cc5)c4n3)nc2)CC1
InChIKey: NWFBBZBKFUGWBG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2537 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): CS(=O)(=O)CCCOc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIKey: AAPHFUNPTFOKHK-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.78, ALogP 3.65, HBA 7, HBD 1, PSA 98.49, QED 0.51
Compound (SMILES): CCC1CC1(NC(=O)c1ccc(OC)c(OCCc2cccc(C)c2)c1)C(=O)O
InChIKey: LLLZFZGVFQLPRF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.47, ALogP 3.61, HBA 4, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIKey: SIBPLBOHNSYTCP-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 481.55, ALogP 5.81, HBA 6, HBD 1, PSA 99.59, QED 0.36
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(COc2ccccc2)s1
InChIKey: HDWMLOJWZAOQJG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 347.43, ALogP 2.78, HBA 8, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1
InChIKey: MDVYCLAYSVNYDS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor in human mast cell assessed as inhibition constant
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 456.5, ALogP 4.23, HBA 5, HBD 1, PSA 99.86, QED 0.57
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](n2cc(CNC(=O)C(=O)c3cn(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RSBRJXFEZDIJFL-DQKDLSKVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 753.74, ALogP 1.53, HBA 17, HBD 1, PSA 230.38, QED 0.09
Compound (SMILES): Clc1ccc(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c(Cl)c1
InChIKey: QJQFWXRUJUNRHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) kinase activity using peptide as substrate in presence of ATP incubated for 1 hrs by ELISA
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): Nc1ccccc1-c1ccc(-c2nnc(NC(=O)c3c(Cl)ccnc3Cl)s2)cc1
InChIKey: XMQPXENOTSUTCS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 microsomal preparation using PGH2 as substrate assessed as inhibition of PGE2 synthesis preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.33, ALogP 5.41, HBA 6, HBD 2, PSA 93.79, QED 0.33
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1
InChIKey: CGQYDTBINCPYNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha incubated for 22 to 24 hrs by luciferase assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 339.34, ALogP 4.94, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: KVBNJLMQTYKVEG-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.25, ALogP 3.02, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: AGHNERJNPPCJNA-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.94, ALogP 4.15, HBA 8, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: MTPNICAVQWHUMX-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 746.82, ALogP 5.84, HBA 12, HBD 2, PSA 196.98, QED 0.09