lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)c(F)c3)c2)cc1-c1ccc(F)cc1
InChIKey: XCYGFHMOEJOENF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 27720 nM (pChEMBL 4.559999942779541)
Descriptors: MW 462.47, ALogP 6.03, HBA 3, HBD 2, PSA 64.35, QED 0.35
Compound (SMILES): COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(C)cc5n4C)C3=O)cc2)cc1
InChIKey: OEZIIXATUHPTKX-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 623.75, ALogP 6.48, HBA 7, HBD 0, PSA 97.21, QED 0.2
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(Cl)cc(C(=O)O)cc21
InChIKey: CYPANNGLEVFHSU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.87, ALogP 4.69, HBA 4, HBD 2, PSA 75.35, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIKey: ITUSFZMNBKWORA-SSUZURRFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R 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 649.24, ALogP 1.22, HBA 6, HBD 8, PSA 221.39, QED 0.07
Compound (SMILES): O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc([N+](=O)[O-])c6)c5c4)cc32)c1
InChIKey: OMJOZUNHBKJDCF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 501.54, ALogP 6.97, HBA 5, HBD 1, PSA 90.3, QED 0.19
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCc3sc(C(=O)NCC(O)CN4CCc5ccccc5C4)cc3C2)cc1
InChIKey: JXFAWTZWNJZBCZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.65, ALogP 3.3, HBA 6, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2cc3c(cc21)OCO3
InChIKey: XFLNZDWKDFCPNO-QDEBKDIKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 2.65, HBA 5, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)CC1
InChIKey: XVAUOTRTFUKQKG-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 3896 nM (pChEMBL 5.409999847412109)
Descriptors: MW 541.61, ALogP 2.15, HBA 10, HBD 1, PSA 118.53, QED 0.52
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2s1
InChIKey: CPBDGQAKAQLVTP-XQLHXREKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)CC(C)C)[C@@H](C)O
InChIKey: KXPJPPVNHLYKST-OVYAJEGISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1941.28
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cccnc12
InChIKey: PMMXJDXPWVTHQK-UKRRQHHQSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 391.45, ALogP 3.01, HBA 6, HBD 2, PSA 85.31, QED 0.72
Compound (SMILES): CCNC(=O)/C(C#N)=C(\O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KNFIBKKDVIFFOI-YFHOEESVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 293.24, ALogP 0.93, HBA 7, HBD 4, PSA 156.72, QED 0.16
Compound (SMILES): Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2nc(Nc3ccc4nccn4c3)ncc21
InChIKey: RDGRJQXRHLYWCM-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.42, ALogP 2, HBA 9, HBD 2, PSA 102.27, QED 0.56
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCCc2nc3ccccc3[nH]2)n1
InChIKey: KDFQHNMWYFEACV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.51, ALogP 3.21, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): c1cc(-c2nnc(CN3CCOCC3)o2)c2cn[nH]c2c1
InChIKey: WKRQQEQJHXWOIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.31, ALogP 1.45, HBA 6, HBD 1, PSA 80.07, QED 0.78
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: GXJKGPBZBSOYHW-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 485.46, ALogP 3.69, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): O=C(O)c1ccc(CCCCCCC(=O)N2CCCC2)cc1
InChIKey: TZDCXLHGQIPSCY-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.4, ALogP 3.5, HBA 2, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](O)CO)cc1
InChIKey: ZFBZVUBZCNSMDT-JTBOUOTJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.504 nM (pChEMBL 9.300000190734863)
Descriptors: MW 606.74, ALogP 2.21, HBA 9, HBD 4, PSA 154.86, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cc(C(F)(F)F)ccc2F)C3)n(C)c1=O
InChIKey: VGFYGXMBCULLLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.39, ALogP 1.65, HBA 7, HBD 0, PSA 65.06, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: VUNXKPNZAAYJKP-SVBPBHIXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 644.82, ALogP 4.89, HBA 8, HBD 5, PSA 159.29, QED 0.06
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3cccc(CN4CCOCC4)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NBDARONIAAVPOJ-MEMLXQNLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.66, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): Cc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c(Br)c1
InChIKey: AZGUEKROWZHAEC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.42, ALogP 6.06, HBA 5, HBD 1, PSA 41.05, QED 0.4
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: NQAJZOLFSOPRMX-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 505, ALogP 6.31, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2ccc3c(c2)[C@H](c2cc(O)c(CC=C(C)C)c(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1O
InChIKey: UYKFUIAVFNZCOX-JOWHXBOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 590.72, ALogP 8.67, HBA 6, HBD 5, PSA 110.38, QED 0.1
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: VJMSOWXHWUORTA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.47, ALogP 5.57, HBA 4, HBD 1, PSA 63.05, QED 0.41
Compound (SMILES): CC1=C(c2cccnc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: AXAYUDSEZWBHKO-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.52, ALogP 5.13, HBA 5, HBD 1, PSA 54.82, QED 0.55
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FBNHDCVDNRWGTR-MCKZAXKWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 2886.52
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@H](COS(=O)(=O)O)[C@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HYHKGLHZCLXYCY-RPOKRJHUSA-N
Target: Neurotrophic factor BDNF precursor form (SINGLE PROTEIN), Homo sapiens
UniProt: P23560
Assay: Binding affinity to BDNF (unknown origin) by SPR assay
Measurement: Kd = 659.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1222.08
Compound (SMILES): COc1ccc(CN2CCCC(C)C2)cc1-c1cccc(Cl)c1
InChIKey: WXTKZPYCIMNDEU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.87, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC)c(F)c21
InChIKey: HUCBPMJLLDLZBU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 3.84, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): OB1Oc2ccc3cc(O)ccc3c2C=C1c1cc(O)cc(O)c1
InChIKey: OELUJEUXQGZHRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation of amyloid beta (1 to 42) (unknown origin) after 48 hrs by thioflavin T-based fluorescence method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.11
Compound (SMILES): Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C4CCN(CC(=O)O)CC4)cc23)c1
InChIKey: LKCLJEUQEUOSDQ-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.57, ALogP 4.99, HBA 5, HBD 2, PSA 78.35, QED 0.57
Compound (SMILES): NC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: VYBSQCAXXNKUFN-JGWLITMVSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.25, ALogP -1.12, HBA 6, HBD 3, PSA 88.07, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)C5CCOCC5)CC4)c3c2)cc1NS(C)(=O)=O
InChIKey: MGDVTCQNJBFWSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 540.65, ALogP 2.9, HBA 9, HBD 2, PSA 135.64, QED 0.46
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC2CCCC2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OMJFNKMBSLKILI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 568.18, ALogP 7.04, HBA 5, HBD 3, PSA 84.22, QED 0.19
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ncccc2F)c1
InChIKey: XOHIHJJWRWTZDA-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.32, ALogP 2.67, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(-c4ccc(C#N)cc4)c(N4CC[C@H](N)C4)cc3n2)cc1Cl
InChIKey: IHNFSDGIWDWWNW-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.96, ALogP 4.75, HBA 7, HBD 1, PSA 88.81, QED 0.45
Compound (SMILES): c1ccc(CN2CCC(NCCN3CCCC(c4ccccc4)C3)C2)cc1
InChIKey: CCYAENBYIJKXJM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate pre-incubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.55, ALogP 3.73, HBA 3, HBD 1, PSA 18.51, QED 0.81
Compound (SMILES): ON=C1CCC(c2ccc(O)cc2)CC1
InChIKey: JGEIYLBHLMYEFC-QBFSEMIESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 205.26, ALogP 2.88, HBA 3, HBD 2, PSA 52.82, QED 0.55
Compound (SMILES): O=C(c1cscn1)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1
InChIKey: OIAYOTAFVSEDOQ-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.46, ALogP 2.95, HBA 5, HBD 0, PSA 65.87, QED 0.84
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: XZADYTVUIMSDEU-GKAAXYRWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5HT2B by radio-ligand binding displacement assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.49, ALogP 3.12, HBA 7, HBD 4, PSA 103.43, QED 0.39
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(F)nc4)ccc3s1)CCNC2
InChIKey: AAULWCSLDQLVOC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 511.65, ALogP 4.44, HBA 8, HBD 3, PSA 88.17, QED 0.23
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O
InChIKey: KGSKGVYRFLEBQG-KMYKGZHLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1674.95
Compound (SMILES): O=C1NCCN1Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: IOZXCUAQSJPFOC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 5.1, HBA 5, HBD 2, PSA 95.39, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4F)c(F)c3)c2cc1OC
InChIKey: OYXJFOYFFCYFSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.47, ALogP 5.12, HBA 6, HBD 1, PSA 86.75, QED 0.4
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1
InChIKey: ZKAPBJOQBYASHJ-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of N-terminal His6/SUMO-tagged full length human ATG4B expressed in Escherichia coli BL21 (DE3) cells using His-LC3B-GST as substrate preincubated with enzyme for 1 hr followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.52, ALogP 5.72, HBA 5, HBD 1, PSA 67.33, QED 0.43
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c4ccccc34)sc2n1.Cl
InChIKey: VUYWDUJQSISQLV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.59, ALogP 3.72, HBA 6, HBD 3, PSA 83.28, QED 0.44
Compound (SMILES): CC1=C(C(=O)OCC(F)(F)F)C(c2ccoc2)n2c(nc3ccccc32)N1
InChIKey: ZFVMPFOCNYFJFP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.32, ALogP 4.02, HBA 6, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1
InChIKey: HJELMXLEMBAGRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 14941 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.4, ALogP 2.92, HBA 5, HBD 2, PSA 79.52, QED 0.59
Compound (SMILES): S=C1Sc2c(Cl)cccc2C2=NCCCN12
InChIKey: PINZXEWOUXSNTN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: PWTMQAHQPJYWGG-KLJDGLGGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 696.54, ALogP 3.76, HBA 6, HBD 7, PSA 206.79, QED 0.1
Compound (SMILES): Cc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)nc3ccccc23)n[nH]1
InChIKey: HCDGFOGWDPCJRH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 3706 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.45, ALogP 2.8, HBA 7, HBD 4, PSA 138.68, QED 0.41
Compound (SMILES): C[C@@](O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1
InChIKey: OKFYOOFXVBCIIP-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human NIK using ATP as substrate by kinase-glo assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 397.89, ALogP 3.12, HBA 7, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): COc1ccc(OC)c(Nc2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)c1
InChIKey: KDKPMZGZBHBCSG-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.64, HBA 5, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C)c3)sc2n1
InChIKey: JUJRHTDJKSEFFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.56, ALogP 2.88, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): O=C(O)c1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: RGWMFAWLWMEPFY-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.35, ALogP 6.41, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: SVNRMCMIMMJNDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 519.64, ALogP 7.63, HBA 5, HBD 0, PSA 51.91, QED 0.13
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: IBBHJVAXOWNKEK-WOJGMQOQSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.52, ALogP 3.8, HBA 7, HBD 0, PSA 65.07, QED 0.38
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1cscn1
InChIKey: MXCZHYRPACUNEV-UNXLUWIOSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.28, ALogP 2.25, HBA 8, HBD 2, PSA 137.35, QED 0.22
Compound (SMILES): CCc1cccc(N2CCN(CCC(O)CNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: SWMWIPKNFRXYGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: RELBRIYMTWXWLH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.47, ALogP -0.38, HBA 8, HBD 1, PSA 125.67, QED 0.61
Compound (SMILES): CC1(Nc2nc(-c3ccncn3)nc3cnccc23)CC1
InChIKey: MXUPMSRAETXLGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 278.32, ALogP 2.45, HBA 6, HBD 1, PSA 76.48, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)cc4)c23)C1
InChIKey: KPVYMCRFPGCWHE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 501.98, ALogP 4.74, HBA 8, HBD 1, PSA 118.33, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cccc2[nH]1
InChIKey: IRMZYOXXFZQATK-GNKBHMEESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 651.07, ALogP 2.8, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): COc1ccc(Cc2nc(N3CCNCC3)nc3cccnc23)c(OC)c1
InChIKey: XGWDEHWHRUWFSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.44, ALogP 2.04, HBA 7, HBD 1, PSA 72.4, QED 0.74
Compound (SMILES): C[C@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RAKYDVBRKIRGQA-BRWVUGGUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.61, ALogP 4.48, HBA 4, HBD 1, PSA 77.92, QED 0.68
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)CCO)CC3)ccc2n1
InChIKey: CAKKLTOMSXTUHQ-BHIYHBOVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.61, ALogP 5.44, HBA 6, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): CC(C)Oc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: UVLQPEQLDXIGTF-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): CCOC(=O)c1nnc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc3ncccc3c2)o1
InChIKey: PSMGEEWNCDMHFQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 569.58, ALogP 5.88, HBA 10, HBD 2, PSA 140.3, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: RLONPPOLROFVIE-IKQHFBKVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3196.86
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: PXMGVWPUEQDGCY-XJBZHTPNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1729.01
Compound (SMILES): NC(=S)c1cccc(-c2cccnc2)c1
InChIKey: XHYNLYWDJBFSHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.29, ALogP 2.38, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YQSWFTXOGHSSPK-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.57, ALogP 1.82, HBA 7, HBD 3, PSA 124.16, QED 0.48
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIKey: BABMWFOOGHAEJJ-PEACJXIOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.03, ALogP 7.17, HBA 3, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): CC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIKey: QDHSVNCDVGELDY-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.51, ALogP 5.86, HBA 4, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CNc2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: GXAMADMEMDRBID-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.43, ALogP 3.08, HBA 7, HBD 3, PSA 96.76, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O
InChIKey: BCEFZGDAMNHWEI-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.35, ALogP 1.84, HBA 4, HBD 2, PSA 72.36, QED 0.91
Compound (SMILES): NCc1cc(OC[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: QQTLEAKXJQREGV-UQKRIMTDSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.42, ALogP 3.88, HBA 4, HBD 2, PSA 80.48, QED 0.79
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1(C)C
InChIKey: XGLOHHQCCZLVKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.44, ALogP 4.07, HBA 5, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Br
InChIKey: BHSMBMUGBJTRRU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 522.21, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIKey: NXMRRUDVWMQHRN-SFQUDFHCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 344.46, ALogP 5.34, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DFAXVSYNMKPCPJ-KRZCGNOHSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of recombinant Escherichia coli BL21(DE3) isoleucyl-tRNA synthetase expressed in Escherichia coli Rosetta 2 (DE3) assessed as reduction in tRNA aminoacylation preincubated for 10 mins in presence of [14C]-isoleucin and tRNA followed by ATP addition and measured after 6 mins by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 457.51, ALogP -1.76, HBA 12, HBD 5, PSA 208.57, QED 0.3
Compound (SMILES): Cc1c(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)cc(N(C)C(=O)CCl)c2ccc(C#N)cc12
InChIKey: MXVYCFLMSJUAJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant infected in human MT2 cells assessed as reduction in viral infection incubated for 5 days
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.96, ALogP 3.94, HBA 7, HBD 1, PSA 117.42, QED 0.35
Compound (SMILES): CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1
InChIKey: WEOCJMZXRUXKAV-NSZDKMDOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 659.65, ALogP 4.64, HBA 12, HBD 1, PSA 189.81, QED 0.27
Compound (SMILES): CC1(c2ccc(N3CCCOC3=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: QHOVMSVZVHJLGT-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.41, ALogP 2.96, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): CCC#CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: PRIWFZXYOAZZMW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.54, ALogP 5.02, HBA 7, HBD 3, PSA 123.89, QED 0.37
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN3CCN(C)CC3)cccc12
InChIKey: LYABOMKPKJUPPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.54, ALogP 2.47, HBA 6, HBD 3, PSA 106.25, QED 0.54
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@H]2C
InChIKey: LWLCCIOCLOZXGU-KKUMJFAQSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.65, ALogP 5.34, HBA 6, HBD 3, PSA 66.05, QED 0.46
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@@H]4C)cc(C(F)(F)F)c2)cn1
InChIKey: CMJJZRAAQMUAFH-INIZCTEOSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Binding affinity to wild type human partial length DDR1 (565 to 876 residues) expressed in bacterial expression system preincubated for 1 hr measured after 30 mins by qPCR method
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.51, ALogP 5.37, HBA 6, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): Cc1ccc(/C(=N/CS(=O)(=O)c2ccccc2)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KKVDMCHUTIDAMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to GST-tagged PLK1 PBD (327 to 603 residues) (unknown origin) by NT-647 dye-based microscale thermophoresis analysis
Measurement: Kd = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 468.56, ALogP 4.07, HBA 6, HBD 2, PSA 113.7, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(C)cc5Br)c34)C2)cc1
InChIKey: YXIHVMFHIZQRDT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 545.48, ALogP 5.26, HBA 7, HBD 1, PSA 84.42, QED 0.37