lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)ccc1CC(=O)O
InChIKey: OCQUMEFEIIGHMM-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 479.58, ALogP 5.9, HBA 3, HBD 2, PSA 86.29, QED 0.36
Compound (SMILES): CCCCCNC(=O)n1c(-c2ccccc2)coc1=O
InChIKey: VJSKHRCPWKBVEO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 274.32, ALogP 2.86, HBA 4, HBD 1, PSA 64.24, QED 0.85
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccnc2OC)[nH]1
InChIKey: KUNOZPWIEWXRCI-PKTZIBPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 495.67, ALogP 4.69, HBA 6, HBD 2, PSA 100.21, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(C3CC3)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: FGELCXMDRNZDIQ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.82, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)NC3COC3)c2)c1)Nc1ccccc1Cl
InChIKey: FPVKFPPNOMNINZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.88, ALogP 3.36, HBA 6, HBD 3, PSA 97.28, QED 0.59
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCCCC3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: CMOZRUUZDGQNCG-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 432.89, ALogP 2.55, HBA 7, HBD 1, PSA 84.53, QED 0.67
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1/C(=N/O)CC2c1ccc(F)cc1
InChIKey: IPNFBSNZTPJANP-KCSSXMTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.5, ALogP 4.01, HBA 10, HBD 3, PSA 122.37, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(Cl)c2OC)[nH]1
InChIKey: OBVIXKUIQHYXKO-VWNXMTODSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.13, ALogP 5.95, HBA 5, HBD 2, PSA 87.32, QED 0.31
Compound (SMILES): CN(C)c1ccc2cc(NC(=O)/C=C/c3cccc4cccnc34)ccc2n1
InChIKey: XHDDZEFONBUSFW-UKTHLTGXSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 4.5, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): O=[N+]([O-])/C(Cl)=C/c1ccccc1
InChIKey: BQOIOXRQQPRNCO-SOFGYWHQSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 183.59, ALogP 2.5, HBA 2, HBD 0, PSA 43.14, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: CZNURPOPTJEYDY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.55, ALogP 5.46, HBA 6, HBD 2, PSA 89.55, QED 0.38
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c3ccccc3)C3CCC3)ccc21
InChIKey: VJCNOSYFEBIYSJ-DQEYMECFSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.68, ALogP 4.64, HBA 4, HBD 2, PSA 83.63, QED 0.62
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(CF)CC3)nc12
InChIKey: FFLSMIVBQPLWHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.5, ALogP 3.35, HBA 6, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): O=C(c1cccc(F)c1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: PZWQXUPBOWIPQF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.52, ALogP 5.58, HBA 6, HBD 1, PSA 77.52, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4F)cc3)c2cc1OC
InChIKey: WTKYCLGETZVRSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.43, ALogP 4.78, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): CN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2[nH]1
InChIKey: HHJKVSLHPQFAQK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 464.96, ALogP 4.26, HBA 7, HBD 3, PSA 102.07, QED 0.38
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2cc(Cl)ccc21
InChIKey: CPYYLJKEELKZFB-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.75, ALogP 1.44, HBA 5, HBD 3, PSA 110.83, QED 0.68
Compound (SMILES): O=C(CNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
InChIKey: NYBYLHAKGMXBDP-RIYZIHGNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.14, ALogP 0.15, HBA 6, HBD 5, PSA 131.25, QED 0.22
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2cccc(F)c2)c1=O
InChIKey: XLSBOXFDVDHJRK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 534.48, ALogP 3, HBA 9, HBD 2, PSA 137.21, QED 0.37
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3ccccc3)n2)C1
InChIKey: OQQGAHLHDQQZOA-NRFANRHFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 465.59, ALogP 4.46, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CCC(C(=O)NC)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: CARBIKJGHPINLY-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 2.41, HBA 5, HBD 2, PSA 107.63, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIKey: UJUIBMFPNZXLFH-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CNCCC(c1cccc(OC)c1)n1cnc2ccc(-c3cn[nH]c3)cc2c1=O
InChIKey: GGOKZYYLQABONW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 6, HBD 2, PSA 84.83, QED 0.51
Compound (SMILES): CCc1cc(NC(=O)Nc2cccc(-c3nncn3C(C)C)n2)[nH]n1
InChIKey: UCZXUNSOCHCFSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 152.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.39, ALogP 2.85, HBA 6, HBD 3, PSA 113.41, QED 0.66
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccnc1)c1ccc2ccccc2c1
InChIKey: GAXNFSNKLNLTML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LCSZHCGCZOYASN-WVBDYMQWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 2081.49
Compound (SMILES): O=C1N2C[C@@H](CC[C@H]2F)N1OS(=O)(=O)[O-].[Na+]
InChIKey: UIJIKXQAJBMNIR-JBUOLDKXSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.21, ALogP -0.08, HBA 4, HBD 1, PSA 87.15, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1
InChIKey: CBWIPIZLLNOTMZ-PDMHGPQCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1038.29
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1)C1CC1
InChIKey: ZJMULPMURRDTSB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CCC(=O)O)CC3)nc12
InChIKey: MECIHDYZROETNA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.39, ALogP 3.17, HBA 6, HBD 1, PSA 100.51, QED 0.72
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4c[nH]cn4)NC3=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIKey: GVVFBWAOEQEWIY-SAZKLHFBSA-N
Target: CHRNA1/CHRNB1/CHRNG/CHRND (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P25110
Assay: Inhibition of rat (alpha1)2betagammadelta expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced channel current response at -70 mV holding potential by two-electrode voltage-clamp assay
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1854.12
Compound (SMILES): COc1cnc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: LPPUPOLXIYMWJG-WFASDCNBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 362.34, ALogP 1.77, HBA 4, HBD 3, PSA 92.35, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)c(Cl)c1
InChIKey: SACFFVSIWJHCLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.16, ALogP 3.35, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: IFAKQBBVXIIUEC-UXBLZVDNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 624.83, ALogP 5.66, HBA 9, HBD 2, PSA 120.67, QED 0.21
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCNCC3)cc2)cc1.Cl
InChIKey: PVAVGXIYBXWVMW-FJBFXRHMSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.59, ALogP 6.19, HBA 2, HBD 2, PSA 32.26, QED 0.45
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCC3CC3)n2)C1
InChIKey: SNOXYJNABGUWAJ-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.56, ALogP 4.01, HBA 5, HBD 2, PSA 91.76, QED 0.62
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cccc(-c3cnn(C)c3)c2)n1
InChIKey: ZDJBDFWZAXSEOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 402.46, ALogP 3.97, HBA 7, HBD 2, PSA 102.55, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: CTLNXOTXIHLBGT-QKJRCVJOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1096.28
Compound (SMILES): COc1ccc(N(C(=O)C(F)Br)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: CNLOMPKRVMFNSW-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 539.85, ALogP 5.53, HBA 4, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)C4CC4)nc32)[C@@H](F)[C@@H]1O
InChIKey: NPFGAXBAYRANDO-DVIROCFPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 565.43, ALogP 1.56, HBA 11, HBD 6, PSA 209.38, QED 0.23
Compound (SMILES): Oc1c(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2)ccc2ccoc12
InChIKey: UQOORHXLHLDATJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.39, ALogP 5.73, HBA 3, HBD 1, PSA 36.61, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)O
InChIKey: GTACAFKSUYFCPW-GSVOUGTGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 278.23, ALogP -1.5, HBA 7, HBD 4, PSA 163.95, QED 0.53
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4cccc(C(=O)O)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LANCACHZLHRCMR-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.53, ALogP 5.66, HBA 3, HBD 2, PSA 86.29, QED 0.41
Compound (SMILES): COc1cccc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)n1
InChIKey: SPMHACRLXFBWDS-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 measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.48, ALogP 2.8, HBA 6, HBD 2, PSA 85.37, QED 0.56
Compound (SMILES): CN1C(=O)C(F)(F)Oc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc21
InChIKey: UWALHBHAIPDYBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.37, ALogP 3.53, HBA 6, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccccc2F)on1
InChIKey: HXHKYOFCAKUBOB-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.46, ALogP 4.01, HBA 4, HBD 1, PSA 58.37, QED 0.88
Compound (SMILES): COCCOc1nc2c(c(NC3CC3)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: IUOBBLUXJOLWKO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.52, ALogP 2.81, HBA 8, HBD 3, PSA 117.04, QED 0.53
Compound (SMILES): FC(F)(F)c1cc2cc(c1)OC/C=C\CCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIKey: IFMMQRPFAUETKS-IWQZZHSRSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 482.39, ALogP 5.47, HBA 7, HBD 2, PSA 84.85, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NCC2CCCCC2)s1
InChIKey: BMKNJFVKKYCAND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 276.39, ALogP 1.18, HBA 6, HBD 2, PSA 97.97, QED 0.86
Compound (SMILES): COC1CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)CC1
InChIKey: GUOGGPUWOLXIOC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 440.53, ALogP 3.66, HBA 7, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-WDEREUQCSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 365 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CS(=O)(=O)n1ccc2ccc(-c3ccncc3)cc21
InChIKey: MLVQEMHPRLVSDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.33, ALogP 2.51, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): COc1cc(C(=O)N[C@H](C)c2ccccc2F)ccc1-c1cn[nH]c1
InChIKey: WHGWETKOANDIKB-GFCCVEGCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 339.37, ALogP 3.72, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(N[C@H]3CC[C@H](Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
InChIKey: YIZXATJRZDXIBK-ZOGJLHJXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1051.31
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3c2CC2CC2C3)COc2ccccc21
InChIKey: VLNDULXKLIJCRJ-MGULZYLOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.39, ALogP 1.3, HBA 4, HBD 2, PSA 87.32, QED 0.85
Compound (SMILES): NC(=O)c1cc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)ccc1O
InChIKey: YSEZLMSVNXMQBI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 527.56, ALogP 4.24, HBA 8, HBD 3, PSA 140.84, QED 0.31
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: SCLZEKRWZGPRFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.34, ALogP 3.9, HBA 1, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1OC
InChIKey: AAPDUULDKMVVIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.93, ALogP 4.64, HBA 7, HBD 0, PSA 86.27, QED 0.39
Compound (SMILES): COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N4CCOCC4)c3)cc2c1=O
InChIKey: NMRXGLAXNGJRIR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 626.59, ALogP 4.37, HBA 10, HBD 1, PSA 121.22, QED 0.26
Compound (SMILES): Cc1nc(CCC(=O)NCCOc2ccc(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: FSFJUWLIBSALJI-FENRPDQVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to human N-terminal His6-tagged/thrombin cleavage site fused/ AVI-tagged EED (1 to 441 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance method
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 1054.22
Compound (SMILES): Cc1cccc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)n1
InChIKey: WTXQDCXSDZKMFL-VIFPVBQESA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.33, ALogP 2.68, HBA 7, HBD 1, PSA 98.73, QED 0.75
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(C)(=O)=O)C2C
InChIKey: OIXSVAQDBCBHSP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10093 nM (pChEMBL 5)
Descriptors: MW 490.03, ALogP 3.32, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): O=c1cc(OCCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: OUBKCPNHBIFUCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 3233 nM (pChEMBL 5.489999771118164)
Descriptors: MW 432.44, ALogP 2.62, HBA 10, HBD 0, PSA 110.09, QED 0.26
Compound (SMILES): CC(Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)C1CC1
InChIKey: ZYVWCYOJLASZQM-DJNXLDHESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.56, ALogP 4.01, HBA 5, HBD 2, PSA 91.76, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CC[C@H](COc3ccccc3C(F)(F)F)C2)n1
InChIKey: YNIAPSNMAZHUHD-LBPRGKRZSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 381.35, ALogP 3.41, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): COc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(C)C)cc1
InChIKey: JNMQHLAZCDUBIB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from TSPO A147T mutant (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 559.8 nM (pChEMBL 6.25)
Descriptors: MW 338.41, ALogP 2.65, HBA 5, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(OCc3ccc(F)cc3)nc2C)cc1
InChIKey: KHBYMJQCFRCSSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 6.24, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: GUDCIMUQXREERB-QNVYJMACSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 707.84, ALogP 6.12, HBA 8, HBD 3, PSA 146.95, QED 0.09
Compound (SMILES): COc1cc2nc3ccccc3c(Nc3ccc(C(=O)NO)cc3)c2c(OC)c1OC
InChIKey: RXYDUXPNMOBQTR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 419.44, ALogP 4.28, HBA 7, HBD 3, PSA 101.94, QED 0.24
Compound (SMILES): O=C(Nc1cccnc1)c1n[nH]c2ncc(-c3cccnc3)cc12
InChIKey: CDMSDNMTTKWFNB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 316.32, ALogP 2.67, HBA 5, HBD 2, PSA 96.45, QED 0.61
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-n3cc(-c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)nn3)cc1)C2
InChIKey: YIWXHIKHFPNMCO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 800.91, ALogP 6.19, HBA 13, HBD 1, PSA 148.39, QED 0.07
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc(-c3cnn(C)c3)cc2)n1
InChIKey: UOTUYIYBUJRRDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 245.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 402.46, ALogP 3.97, HBA 7, HBD 2, PSA 102.55, QED 0.53
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)NCCN3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: FFPLIVMORLCDHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 3.72, HBA 5, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): O=C(Nc1cc(-c2cc(NCC3CCOCC3)cnc2Cl)c(Cl)cn1)[C@H]1CNCCO1
InChIKey: AMMBWNGMXHWBAS-GOSISDBHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using biotinylated-cdk7tide peptide incubated for 5 hrs by Alpha Screen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.37, ALogP 3.22, HBA 7, HBD 3, PSA 97.4, QED 0.56
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIKey: MOOLHLJVARXSJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.35, ALogP 1.43, HBA 7, HBD 1, PSA 103.04, QED 0.76
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)CC4(CCCC4)CC3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: DTQQYFXMBRLANH-HFMPRLQTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in human HEK293 cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 471.09, ALogP 5.96, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: RADSTKUIYGICJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: URPFLAPHXPOHAF-NLVDHLGFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1587.84
Compound (SMILES): Fc1cc(F)cc(-c2nc3c(N4CCC(CN5CCN(CC(F)(F)F)CC5)CC4)nccc3[nH]2)c1
InChIKey: PUMFFOGIZRNZED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 <= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 494.51, ALogP 4.3, HBA 5, HBD 1, PSA 51.29, QED 0.54
Compound (SMILES): C=C(C)COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: OGHDGEGNAGESEA-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 257.33, ALogP 3.45, HBA 3, HBD 1, PSA 48.39, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(NC(=O)c4ccccc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: BOYTXTKWKYUUHG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 494.49, ALogP 3.46, HBA 7, HBD 3, PSA 160.5, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cc1
InChIKey: QTQGRBFWPPBCSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 315.33, ALogP 3.57, HBA 4, HBD 2, PSA 100, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2Sc1ccccc1
InChIKey: SZXBLDQZOQNVGL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.49, ALogP 5.02, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: BECZMWHGUIMQOD-LOFRFSAXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 563.08, ALogP 6.28, HBA 6, HBD 3, PSA 95.17, QED 0.21
Compound (SMILES): CC(C)(O)CNC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: QYNFVEHOGUQHMA-NHCICSSKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 613.57, ALogP 5.64, HBA 4, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): c1ccc2c(c1)ncc1cc3c(cc12)[nH]c1ccccc13
InChIKey: CVDCYLKHJRBXKY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human topoisomerase 2 assessed as decrease in relaxation of supercoiled pBlue-Script KS(+) plasmid DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 23361 nM (pChEMBL 4.630000114440918)
Descriptors: MW 268.32, ALogP 5.02, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H]3NC(=O)[C@H](CC(C)C)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](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC3=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC2=O)NC1=O)C(C)C
InChIKey: JNJDBQXGFRZROR-WGEXWKLKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human IR-B expressed in mouse NIH3T3 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 30 mins by HTRF method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 5900.57
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(F)cc1
InChIKey: GEQCMAFERVESDG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 268.31, ALogP 1.39, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(NO)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: IGGDIHCMNIOYJN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2C)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: KCNPPCTXXONORU-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 705.85, ALogP 5.13, HBA 8, HBD 2, PSA 150.39, QED 0.22
Compound (SMILES): O=C(Cn1cnc2c(Cl)nc(Cl)nc21)c1ccc(Cl)cc1Cl
InChIKey: RTZLUDRRVHGLCL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced YO-PRO-1 dye uptake pre-incubated for 20 mins before YO-PRO-1 addition and measured after 25 mins by fluorescence plate reader analysis relative to control
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.03, ALogP 4.32, HBA 5, HBD 0, PSA 60.67, QED 0.39
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)N5CCCC5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: LRVSMUASUTVQFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.91, ALogP 4.58, HBA 4, HBD 1, PSA 70.99, QED 0.51
Compound (SMILES): O=C1N=C(NCC2CC2)S/C1=C\c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: FIKDPFWXCYVXEI-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 4.8, HBA 5, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): COCCOc1nc2c(c(OC)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: BGHLZYVLWOMISK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.46, ALogP 2.24, HBA 8, HBD 2, PSA 114.24, QED 0.66
Compound (SMILES): CN1CCN(CCCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(Br)cc5)cc4)C3=O)cc2)CC1
InChIKey: RJVHLBZPIMRENG-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 636.61, ALogP 7.28, HBA 7, HBD 0, PSA 62.32, QED 0.16
Compound (SMILES): CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(C)[C@@H]3C5
InChIKey: CAHCBJPUTCKATP-AXAGGYKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.1771 nM (pChEMBL 9.75)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: BAFVLFNRDQYHGA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.47, ALogP 5.9, HBA 2, HBD 1, PSA 57.61, QED 0.43