lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(Sc1ccccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: DSSBREMBRBSNND-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 457.47, ALogP -0.23, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2cc(F)cc(F)c21
InChIKey: IZUWBBOIWIRDOX-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in necroptosis incubated for 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.41, ALogP 2.38, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(C(C)(C)C)cc3)c2)N=C1N
InChIKey: XWZDTHREKSVXEK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 4.68, HBA 3, HBD 1, PSA 58.69, QED 0.7
Compound (SMILES): COC[C@@H]1NC(=O)c2ccccc2OCCOCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: XFXFUNFWWRBHKX-ZUHGBKBGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.64, ALogP 0.43, HBA 9, HBD 3, PSA 153.82, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](c2ccccc2)[S@@+]([O-])Cc2cncs2)cc1
InChIKey: WMJNCYWJEPGMOC-GCJKJVERSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): Clc1cccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)c1
InChIKey: CUFBAPJVURECRL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.8, ALogP 6.36, HBA 4, HBD 1, PSA 29.33, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: CIDHSIMACXDRRS-JPYNHKTGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2360.84
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc2ccccc2c1
InChIKey: FWSPKFVAVMENOR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 259.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 362.41, ALogP 4.25, HBA 5, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): CC#CCOc1cnc(C2=Nc3cc([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c(F)cc3CN2)cn1
InChIKey: PUWQHUYNTPARTB-UWJYYQICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.43, ALogP 3.08, HBA 8, HBD 2, PSA 107.01, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CSCC4)CC2)cc1
InChIKey: SKGIFHCXRRJZOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 358.47, ALogP 1.89, HBA 6, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CCN(CC)c1nc(-c2ccccn2)ncc1Cc1ccccc1F
InChIKey: QUNILCUCERHGFQ-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.41, ALogP 4.11, HBA 4, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(C)C(c1ccccc1)c1ccccc1
InChIKey: GIMXJSDDNVXDHG-SNSRZVPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.64, ALogP 5.55, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): COc1c(OCCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: DFUXTEBBAAQHCD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.65, ALogP 7.16, HBA 7, HBD 2, PSA 115.43, QED 0.14
Compound (SMILES): CCc1cc(CC)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: UBGUQCTXCYHWHO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.44, ALogP 2.56, HBA 5, HBD 1, PSA 73.05, QED 0.92
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)[C@H]2C1
InChIKey: SBFNBXJLJDIRLI-GOSISDBHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.87, ALogP 3.56, HBA 5, HBD 2, PSA 85.77, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: XFZDOSQYWUGODS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 377.44, ALogP 1.43, HBA 4, HBD 1, PSA 83.71, QED 0.87
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(CC(=O)Cc4ccccc4)c3)cc2s1
InChIKey: KPYLAXKVRSOGEI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by addition of MBP and measured after 120 min ADP-Glo kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.94, ALogP 5.32, HBA 5, HBD 1, PSA 71.95, QED 0.42
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2nc3ccccc3s2)C1=O
InChIKey: VOUHRLHOOMWSAJ-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.49, ALogP 1.59, HBA 7, HBD 2, PSA 139.53, QED 0.45
Compound (SMILES): CSc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1
InChIKey: ZAGXDKIRKICWOP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.51, ALogP 4.23, HBA 8, HBD 3, PSA 82.54, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C)C(C)(C)S
InChIKey: HANVYECKCDOPLM-URJGMRCLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1556.79
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIKey: PYQGFKNDEHIFLC-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 425.88, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIKey: HSARHDYMADUGBW-KUVPEXAASA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of MraY in Bacillus subtilis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 708.73, ALogP -0.61, HBA 16, HBD 6, PSA 246.5, QED 0.07
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cc(O)c(O)c2s1
InChIKey: PWKDVHKBILWNMD-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 384.24, ALogP 3.53, HBA 6, HBD 4, PSA 108.47, QED 0.52
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1C(F)(F)F
InChIKey: OBQGWFJLHSLUJJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.75, ALogP 4.68, HBA 3, HBD 2, PSA 68.68, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZFQOPEDBPBZCOT-LLDHSGRYSA-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 1532.7
Compound (SMILES): CNC(=O)C[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: GNKWYKHEEWCEKY-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.39, ALogP 1.56, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1
InChIKey: HBJVZQDLEBFKFM-FUHWJXTLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 18 to 24 hrs by CSE-HRP assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.42, ALogP 3.77, HBA 5, HBD 2, PSA 94.09, QED 0.73
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)Nc1nccs1)CC2
InChIKey: PQVPKGFOQMPDCF-GDBMZVCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.53, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.78
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](CO)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: GDHUJPXYCOVIDH-PZWNHFGNSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2842.4
Compound (SMILES): Cc1ccc(C2(O)CCN(c3nc(C)nc4ccsc34)CC2)nc1
InChIKey: HAQWYOHBBXKJQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human H3 receptor expressed in HEK293T cells measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 6.07 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.45, ALogP 3.19, HBA 6, HBD 1, PSA 62.14, QED 0.78
Compound (SMILES): Cl.NCc1cc(=O)c2cc(C(=O)N3CCC(C(=O)O)C3)ccc2o1
InChIKey: YZWZFRRTVPZWSU-UHFFFAOYSA-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.31, ALogP 0.8, HBA 5, HBD 2, PSA 113.84, QED 0.87
Compound (SMILES): Nc1ncnn2c(-c3cccc(CN4CCCC4=O)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: VHLXABKBWCBQQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.54, ALogP 3.32, HBA 8, HBD 1, PSA 103.57, QED 0.49
Compound (SMILES): N#Cc1cc2c(N)cn(Cc3ccccc3)c2nc1NC1CCCCC1N
InChIKey: PQKACZKOIPQFAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 3.22, HBA 6, HBD 3, PSA 105.68, QED 0.66
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](C(F)F)O[C@@H]2SC(N3CCC3)=N[C@H]12
InChIKey: QGBWBARJAAJENQ-CRYJZLASSA-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 280.3, ALogP -0.12, HBA 6, HBD 2, PSA 65.29, QED 0.7
Compound (SMILES): OC[C@H]1O[C@@H](OCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ULNDBJQKEXZTSX-RKQHYHRCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.31, ALogP -1.54, HBA 8, HBD 6, PSA 139.84, QED 0.38
Compound (SMILES): Cc1cc2nccc(-c3ccc(Cl)cc3)n2n1
InChIKey: RHYMWBGMRPCLAC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using cAMP substrate by HTRF assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 243.7, ALogP 3.36, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC
InChIKey: GZJUTIBRGWTYKA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.48, ALogP 3.26, HBA 7, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YYLJENCQBMQMGW-ITQKTYELSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2624.06
Compound (SMILES): COc1cc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cnc1OC
InChIKey: AWOCZGDZTBWFLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 434.33, ALogP 3.3, HBA 10, HBD 0, PSA 110.21, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(I)cc2)cc1
InChIKey: WVMYAEZRIHNOKR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 673.94, ALogP 6.32, HBA 4, HBD 3, PSA 111.73, QED 0.13
Compound (SMILES): CC(C)c1cccc(-c2cc(=O)c(O)c(C(=O)O)[nH]2)c1
InChIKey: UUPHQNIYRUADLB-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 273.29, ALogP 2.57, HBA 3, HBD 3, PSA 90.39, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N\OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)c1
InChIKey: DBJFLKFIZSSFKH-HTSONPTDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.76, ALogP 6.02, HBA 8, HBD 2, PSA 123.16, QED 0.2
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(Cc5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: MZUFKJUBPJEFAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 719.79, ALogP 7.83, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(N)CN)nc12
InChIKey: XWLIALNWKDACKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.6, ALogP 3.53, HBA 8, HBD 4, PSA 131.42, QED 0.23
Compound (SMILES): O=C(c1ncccc1O)N1CCC2(CCC2)C1
InChIKey: QHSMJOVHWFHHLP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 232.28, ALogP 1.8, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): Cc1nc(Cc2nc3cnc4ccc(C(F)(F)F)cc4c3n2[C@@H]2CCOCC2(F)F)no1
InChIKey: JJAPZYWSOVPXMJ-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild-type GST-tagged LRRK2 (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 453.37, ALogP 4.48, HBA 7, HBD 0, PSA 78.86, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)Nc1cc(Cl)ccc1Cl
InChIKey: VQZJVAFPDXOUKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.29, ALogP 5.94, HBA 7, HBD 4, PSA 142.31, QED 0.2
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3ccccc3n2c1
InChIKey: QWJGFXHJEQDQOM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes at -90 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.41, ALogP 2.92, HBA 3, HBD 1, PSA 36.75, QED 0.79
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1cccnc1
InChIKey: WHUSQZCEBJQRDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells measured for 1 hr in presence of fluorescein conjugate tracer by competitive fluorescence polarization assay
Measurement: Kd = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.39, ALogP 0.73, HBA 9, HBD 4, PSA 170.91, QED 0.52
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIKey: HWHQKRFIJYFWRT-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 343.74, ALogP 3.71, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: YKGMAZAGUZSYLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.38, ALogP 2.1, HBA 7, HBD 1, PSA 94.06, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: VWSQKCWABXTTJT-NJVJYBDUSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 359.44, ALogP -0.24, HBA 6, HBD 4, PSA 116.09, QED 0.59
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(CCCO)C3)cc2oc1=O
InChIKey: JORAAUMJWAFSIM-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 insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.44, ALogP 2.88, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc3c(c2)CC(c2ccc(Cl)cc2)OC3=O)cc1C
InChIKey: QTTOGZFWZPWGER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.91, ALogP 5.69, HBA 3, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCN(c3ncccc3Br)[C@@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-STQMWFEESA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): O=C(Nc1cc2cccnc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
InChIKey: PSBLEKZDHVNIQM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.46, ALogP 2.74, HBA 7, HBD 2, PSA 95.65, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: DJMFZWCDWOMIOE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 560.58, ALogP 5.29, HBA 7, HBD 1, PSA 101.49, QED 0.34
Compound (SMILES): CCC(CC)(c1ccc(Cl)cc1)c1nnc2c(NS(C)(=O)=O)cccn12
InChIKey: NYNDCVBVARCWRH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 392.91, ALogP 3.86, HBA 5, HBD 1, PSA 76.36, QED 0.69
Compound (SMILES): C#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: FLGLOQCIUMFVPN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.38, ALogP 5.02, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)ccc2[nH]1
InChIKey: GXKYDDNYCCSFKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 4.14, HBA 8, HBD 2, PSA 110.09, QED 0.44
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: OVGAOZHAOVZSBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.67, ALogP 1.42, HBA 11, HBD 1, PSA 130.67, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)sc2c1
InChIKey: VZUYDLBCAYXKGE-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.48, ALogP 4.86, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): COc1ccc(CCN(C)[C@@H]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
InChIKey: IUAVZEYOWYFRAS-RPWUZVMVSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 expressed in HEK293 cells assessed as reduction in hyperpolarization activated current at holding potential of -80 mV by patch clamp assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.65, ALogP 4.13, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): CC(C)N(CC(=O)Nc1ccnnc1)C(=O)COc1ccc(Br)cc1
InChIKey: UBUSWWSEFZQZDM-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.27, ALogP 2.49, HBA 5, HBD 1, PSA 84.42, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2ccccc2n1C
InChIKey: QLEMCRYXOVWHGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.54, ALogP 5.97, HBA 6, HBD 2, PSA 101.9, QED 0.29
Compound (SMILES): Cc1nc(-c2ccccc2)c(NC(=O)Nc2cnc3ccccn23)s1
InChIKey: VCNVRPWROCPTKB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.42, ALogP 4.41, HBA 5, HBD 2, PSA 71.32, QED 0.58
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O
InChIKey: SHPOWFUOOULUGF-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 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.49, ALogP 3.24, HBA 5, HBD 1, PSA 87.79, QED 0.7
Compound (SMILES): O=C([O-])CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12.[Na+]
InChIKey: QKHOBXPYHSAVQH-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 457.15, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@@H](O)CC1
InChIKey: OSBCYEMTQYPIMH-OCCSQVGLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 463.51, ALogP 1.94, HBA 9, HBD 4, PSA 135.32, QED 0.46
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: LPIJPJSKGMNUIL-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 709.64, ALogP 3.45, HBA 7, HBD 4, PSA 155.59, QED 0.14
Compound (SMILES): C[C@H](O)[C@@H](N)c1nc2cc(-c3ccc(C#N)cc3)ccc2[nH]1
InChIKey: PSRFEOWGUNBMQL-MGPLVRAMSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 292.34, ALogP 2.48, HBA 4, HBD 3, PSA 98.72, QED 0.69
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CC(F)(F)F)CCCC5)n3)cc2F)cn1
InChIKey: YRRRQCTWSQZRSA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 476.5, ALogP 5.82, HBA 7, HBD 1, PSA 60.56, QED 0.37
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(=O)C(C)(C)C)ccc3F)cccc21
InChIKey: QQPPPJAUOWRVHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.52, ALogP 4.64, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: FMGNJAITGHWTNK-OLMNPRSZSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.43, ALogP 2.06, HBA 4, HBD 3, PSA 124.01, QED 0.52
Compound (SMILES): Cn1cc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cn1
InChIKey: LSVPBEMPGSDOFL-AKAIJSEGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.48, ALogP -1.87, HBA 14, HBD 4, PSA 206.52, QED 0.32
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIKey: BQKOWNFTPBQPCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 631.87, ALogP 8.51, HBA 6, HBD 2, PSA 81.07, QED 0.11
Compound (SMILES): CCCCCCCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JFVCGJZRFRQRRX-XGNYJQCFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1629.95
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(F)c2C(=O)OC)c1=O
InChIKey: DJNPQORDQNUTFC-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc2cnccc2c1
InChIKey: JUZGGTCRLVQUTE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.76, ALogP 3.91, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1
InChIKey: KOCXLLZBSOQSPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.66, ALogP 4.14, HBA 8, HBD 0, PSA 107.28, QED 0.28
Compound (SMILES): Nc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: UUCJCPQSKNHJQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 1.53, HBA 3, HBD 2, PSA 49.49, QED 0.81
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2F)cn1
InChIKey: CJHSXABYSBRNRW-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1cccc(Br)n1
InChIKey: FNTYNMNNLSPEGI-OKILXGFUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.4, ALogP 3.96, HBA 8, HBD 3, PSA 104.3, QED 0.41
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: RXTSCMFMLZMDPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 398.23, ALogP 4.01, HBA 7, HBD 1, PSA 102.95, QED 0.53
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
InChIKey: ZDKPDAPDQHUTOH-NTISSMGPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 950 nM (pChEMBL 6.021999835968018)
Descriptors: MW 499.42, ALogP 5.38, HBA 5, HBD 2, PSA 101.26, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: DOQMHGOTIOCFLE-DSMWKOSCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1513.08
Compound (SMILES): O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccc(Cl)cc3)c12
InChIKey: DWHZEYYOVXBBBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cells after 90 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.79, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: PMRFSPCOEVKMMR-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 360.48, ALogP 1.29, HBA 6, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1
InChIKey: FHISAROGPSYNME-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.32, ALogP 3.43, HBA 3, HBD 1, PSA 65.36, QED 0.77
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1O
InChIKey: LWSCWSSEMHCLAM-FNORWQNLSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 279.3, ALogP 3.17, HBA 4, HBD 1, PSA 70.32, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: RYLWKZXQIMOHBT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 365.44, ALogP 2.99, HBA 7, HBD 1, PSA 90.52, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: SMFMKNYLBVEQGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 439.43, ALogP 3.93, HBA 6, HBD 2, PSA 121.43, QED 0.47
Compound (SMILES): O=C(/C=C/c1sc(N2CCOCC2)nc1-c1ccccc1)Nc1ccc(Br)cc1
InChIKey: QKXSZTVRDSWGSF-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.39, ALogP 5.06, HBA 5, HBD 1, PSA 54.46, QED 0.53