lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: YCKUFUAEVQPEBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.63, ALogP 6.23, HBA 7, HBD 2, PSA 94.18, QED 0.22
Compound (SMILES): Nc1ccc(C#Cc2cc(F)c3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncn4c2CCC4)C3)cn1
InChIKey: GTKRDVGWBDNWDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 513.56, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1
InChIKey: LRWPFUDCDOHRDC-OMZRQKTPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 558.63, ALogP 4.59, HBA 8, HBD 2, PSA 86.64, QED 0.37
Compound (SMILES): C[C@H](CC[C@@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length HDAC1 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-ONAGSAGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIKey: KDXPYSDMEYVJDW-SSKFGXFMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.99, ALogP 4.79, HBA 8, HBD 1, PSA 113.72, QED 0.43
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: GPSOWHRQBYIWBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.15, ALogP 5.86, HBA 10, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): N#Cc1cc2c(cc1C#N)-c1ccccc1C2=O
InChIKey: RTSNWQWXMSVHDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human full length USP7 overexpressed in baculovirus-infected insect cells using ubiquitin-C-terminal 7-amido-4-methylcoumarin as substrate by fluorescence spectroscopy
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 230.23, ALogP 2.64, HBA 3, HBD 0, PSA 64.65, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)O[C@@H]4CO[C@H]5N4[C@@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-FEIGQPKUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2F)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: WVKXVJIVVNQSPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 448.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GOGZTAQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cn1cc(-c2cccc(N3CCCC3=O)c2)c2ccccc2c1=O
InChIKey: IQHRPUHKLPCOKF-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT-1 (21 to 137 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 318.38, ALogP 3.33, HBA 3, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)N[C@H]1CCNC1
InChIKey: XFOUUDISTGUOAQ-BNWSBJSHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.44, ALogP 1.67, HBA 6, HBD 4, PSA 103.85, QED 0.46
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCCCCC4)nc23)cc1Cl
InChIKey: CHSOKIBTPZERLH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.5, ALogP 9.55, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(Nc4ccc(C#N)cc4C#N)cc23)ccn1
InChIKey: NRFXHAGPOFBYHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.39, ALogP 4.42, HBA 5, HBD 2, PSA 101.18, QED 0.57
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)o5)cc4)c3n2)C1
InChIKey: JIYBZYGHQFKNSV-JLCFBVMHSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.38, ALogP 3.65, HBA 9, HBD 2, PSA 123.65, QED 0.42
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ncccc4F)nnn23)cc1
InChIKey: VESYIYOUBGXVMI-NVXWUHKLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.38, ALogP 2.57, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): Cc1c(CC[S+]([O-])CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LCNHWEFRUBPYEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.57, ALogP 3.28, HBA 5, HBD 1, PSA 82.36, QED 0.54
Compound (SMILES): CC(C)c1cnc(N2CC(C(=O)N(C)C)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KBEALQIKOQDNNI-ZBLYBZFDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.63, ALogP 3.11, HBA 9, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccccc1NCCC(=O)c1ccccc1
InChIKey: RHQRHWJMFXACTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3407 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCc1cc2c3ccc(Br)n3c3cc(Cl)ccc3[n+]2nc1CC.[Br-]
InChIKey: FTSKXALZKWWTFN-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Non competitive type inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using NADPH and varying concentration of TS2 as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.7, ALogP 4.77, HBA 2, HBD 0, PSA 21.4, QED 0.36
Compound (SMILES): O=C1NCc2c(NCc3ccccc3[N+](=O)[O-])cccc21
InChIKey: RHGXRSFCUQBYRJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 2.45, HBA 4, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccc2F)CC(O)=C1Sc1ccccc1Cl
InChIKey: CTZGXLYPKKVWFB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.93, ALogP 6.29, HBA 5, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIKey: GCPGLVNWROVRRR-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: YVZLFVPELLWCSD-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 48.21 nM (pChEMBL 7.320000171661377)
Descriptors: MW 600.16, ALogP 2.26, HBA 5, HBD 5, PSA 145.5, QED 0.2
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to human TEAD2 (217 to 447 residues) expressed in Escherichia coli BL21 Star (DE3) by surface plasmon resonance assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): O=C1NCCc2c(-c3ccc(CN4CCN(c5ncccn5)CC4)cc3)[nH]c3cc(F)cc1c23
InChIKey: XKOPYVMSQOJAFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.53, ALogP 3.37, HBA 5, HBD 2, PSA 77.15, QED 0.49
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC)Cc1ccccc1
InChIKey: CGZGXSZYVAXOGJ-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 498.67, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): Cn1nc(-c2ccccc2)c(/N=N/c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: FDMVSMBFEZXDBU-OCOZRVBESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 417.31, ALogP 6.93, HBA 4, HBD 0, PSA 42.54, QED 0.33
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C#N)c1
InChIKey: VZXNVMSTYUKSGM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 415.48, ALogP 3.63, HBA 5, HBD 2, PSA 125.52, QED 0.53
Compound (SMILES): COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: NCMBMJWVGROMTF-QOKNQOGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.99, ALogP 2.9, HBA 5, HBD 4, PSA 136.11, QED 0.43
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)on1
InChIKey: UHPQNSPVZNHDHX-UONOGXRCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.14, HBA 6, HBD 2, PSA 113.35, QED 0.8
Compound (SMILES): Cn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1
InChIKey: CFDDCBTYQFBSRX-XYPWUTKMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.55, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): CC[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: XEPJFFOUIYXUQC-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(F)c1
InChIKey: IZYDDEOSLGTSDZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I assessed as DNA relaxation using DNA pBR322 as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.83, ALogP 5.31, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FNRUPVONTWZCGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP (982 to 1266 residues) using H3 peptide as substrate measured upto 45 mins in presence of SAM cofactor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.67, ALogP 4.52, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cc(C)no3)c2)c(C)n1
InChIKey: BDVSEKHVPXXJRI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 425.45, ALogP 3.61, HBA 8, HBD 2, PSA 128.47, QED 0.61
Compound (SMILES): CSCC[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: FAAXPLPGKGINLR-JUFZMCDQSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.3
Compound (SMILES): CCn1cc(-c2cnn3ccc(N[C@H](C)c4cc(F)ccc4F)nc23)cn1
InChIKey: MAFJBBPYSFMKHP-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 368.39, ALogP 4.06, HBA 6, HBD 1, PSA 60.04, QED 0.58
Compound (SMILES): CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)[O-].[Na+]
InChIKey: SDJHWWWQAIRKKV-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 348.43, ALogP 4.73, HBA 4, HBD 1, PSA 73.98, QED 0.69
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): N#CC1=Cc2ccccc2Sc2ccccc21
InChIKey: SVKIMYGOWBXCFX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 4.22, HBA 2, HBD 0, PSA 23.79, QED 0.68
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: VGOFJMULWAVDMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 875.03, ALogP 5.76, HBA 13, HBD 2, PSA 182.49, QED 0.08
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3ccccc3c2=O)cc1
InChIKey: YWCOXNHQOGDABA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 345.34, ALogP 0.03, HBA 6, HBD 2, PSA 132.09, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VETMYWAUBVBABL-KNIQQNQGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 948.09, ALogP -1.17, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): Cc1c(-c2ccc(N3CCOCC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: UZSXMSPYXHBGKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.71, ALogP 6.1, HBA 9, HBD 1, PSA 90.1, QED 0.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CC(O)C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QYWNQRQLGHUPDM-WVRTZRCQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.8, ALogP 6.91, HBA 4, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: LOQNSAZUXOBMAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) in presence of [33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.41, ALogP 0.94, HBA 10, HBD 1, PSA 115.66, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HJERQRDKWIWHPW-RJVDFBNNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 2097.48
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CCCN(C)C1
InChIKey: YFEGRGXPXAYBGQ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: DRTDQHRBEPSWIG-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.19, HBA 6, HBD 1, PSA 97.18, QED 0.91
Compound (SMILES): O=C(Cc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: ZKQWMHKXJMGVFF-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 324.15
Compound (SMILES): CC(O)Cc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: CLAHNRHMWABQOU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.13, ALogP 3.52, HBA 4, HBD 1, PSA 50.94, QED 0.93
Compound (SMILES): O=c1[nH]c2cncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFWMSMHRYHEPNX-JXOAFFINSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.17, ALogP -1.92, HBA 13, HBD 7, PSA 273.08, QED 0.19
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NC3CC4(CCNCC4)C3)ccc21
InChIKey: YKEKIWUQGGNVGF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 437.61, ALogP 3.42, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CC(=O)N1c2ccccc2[C@H](Nc2cnc(C#N)cn2)C[C@@H]1C
InChIKey: PAMFAXCJAKLGBD-XHDPSFHLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.36, ALogP 2.65, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIKey: IURIFAMWYUXKNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): C#CCN(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1)Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N.N
InChIKey: XBDGWQHTCISIHH-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of N-terminal His-tagged mouse recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.46, ALogP 4.65, HBA 7, HBD 4, PSA 144.58, QED 0.25
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)NCCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: PBVQGIYWSGZIFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.77, ALogP 7.51, HBA 5, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3c(c2)OC[C@@H]3CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: PUZUTMLAAWVCCV-LRDDRELGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 470.44, ALogP 1.12, HBA 7, HBD 6, PSA 201.13, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cccc(O)c3)nc(N3CCOCC3)c2=O)cc1
InChIKey: HJNWYPWEPZLANP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.44, ALogP 1.62, HBA 8, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): CCCN1CCNC(c2cccc(C3COCCN3C(=O)OCc3ccccc3)c2)C1
InChIKey: WGHXXFQMHFSUAW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.56, ALogP 3.75, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: BETDGMHNHGHORO-MRXNPFEDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 580.36, ALogP 4.22, HBA 10, HBD 0, PSA 115.41, QED 0.19
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2cccc(NC(=O)c3ccccc3)c2c1
InChIKey: QIQCFGKZXZPCTC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 579.68, ALogP 6.27, HBA 5, HBD 2, PSA 104.81, QED 0.23
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCC(=O)NO)ccc1Cl
InChIKey: SCESJGHIRHHUMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccccc1
InChIKey: WVEITDZFTWWPRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.44, ALogP 5.43, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIKey: SPXOTFDBWDBJRN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.55, ALogP 3.24, HBA 8, HBD 1, PSA 111.17, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: QGLUQQCIZIEJHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.46, ALogP 3.05, HBA 8, HBD 2, PSA 120.26, QED 0.62
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1
InChIKey: YPMAXHABWKVUGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: UFIIXHNINPVADF-BKMDBHAQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO cells measured by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2583.07
Compound (SMILES): CNc1nccc(-c2n[nH]c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
InChIKey: XLKDUTBYZJONNW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 372.86, ALogP 2.43, HBA 7, HBD 3, PSA 108.64, QED 0.65
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: ICGXHGQIMMAKJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.52, ALogP 3.63, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=S1(=O)CC=Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1
InChIKey: ZTTIUQMTDVSTRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(F)cc32)cc1N1CCNCC1
InChIKey: NVURPAJUKWGEBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 439.46, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: DQMDXHWHDMGPCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.42, ALogP 4.39, HBA 7, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(Cl)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: DRZQMWISKZKPBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 646.6, ALogP 6.51, HBA 10, HBD 1, PSA 107.81, QED 0.27
Compound (SMILES): CCCC[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIWKMPRHTCQAPA-WRRZKOBFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@@H](c3ncc(Cl)cc3F)C2)c1O
InChIKey: BFXUALMCVABIFZ-GOSISDBHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] Apelin-13 from human APJ expressed in HEK293FT cells incubated for 2 hrs by microbeta scintillation counter analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.02, ALogP 4.28, HBA 8, HBD 1, PSA 106.14, QED 0.38
Compound (SMILES): O=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: HCJHPQSJOKTSPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 20310 nM (pChEMBL 4.690000057220459)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccc(F)cc3)cc2O1
InChIKey: YPJIOQROYSMZJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: XAQGTBDURFAHOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 251.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.44, ALogP 5.47, HBA 5, HBD 0, PSA 57.01, QED 0.37
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)cc1F
InChIKey: AFLWHRXREOAJGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 965.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.86, ALogP 5.28, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ncnc2ccccc12
InChIKey: OQLXZXKGQYXCIG-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 512.61, ALogP 4.62, HBA 7, HBD 3, PSA 103.27, QED 0.27
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCCC5)n4)CC3)c2c1
InChIKey: JYDKACOECHCSPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 13.83 nM (pChEMBL 7.860000133514404)
Descriptors: MW 618.22, ALogP 9.53, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): COc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIKey: QHXQQFITXAUNPR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505.29, ALogP 5.19, HBA 6, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)C)c3)c2n1
InChIKey: JSRYZGUADWFRFX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Induction of AKT2 degradation in human NCI-H1975 cells assessed as reduction in AKT2 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 887.23, ALogP 10.18, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): CCc1c(C)c2c3c(Cl)cc(=O)[nH]c3ccc2n1CC(F)(F)F
InChIKey: OMXGOGXEWUCLFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activation of Androgen receptor-mediated transcription (unknown origin) in African green monkey CV-1 cells incubated for 40 hrs by Luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 342.75, ALogP 4.57, HBA 2, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LKGLPOBFCOFWMI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 555.06, ALogP 5.84, HBA 8, HBD 3, PSA 91.41, QED 0.31