lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(CO)c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCC(O)C[C@@H]2O)c1=O
InChIKey: JJDXPLMAEVFWRK-KAOUJKNGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 452.51, ALogP 0.66, HBA 8, HBD 4, PSA 129.61, QED 0.43
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccncc1)C12CCC(CC1)N2C(C)C
InChIKey: PFXROMKOWQXBBD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.53, ALogP 4.57, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccn3)ns2)n1
InChIKey: FGEGZTKYIBPDPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 389.45, ALogP 3.01, HBA 9, HBD 2, PSA 109.57, QED 0.48
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cccnc3)c2)ccc1F
InChIKey: MMOVYTMEVBLPLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 424.44, ALogP 4.55, HBA 6, HBD 1, PSA 85.07, QED 0.46
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: JVPIOGXNTJWFNP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 291.35, ALogP 4.72, HBA 2, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: JXKIBHDACODLNS-YYSDWVBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): Cc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: YICZNHYXCVBUIM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.44, ALogP 3.78, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): C(=C/c1nn2c(-c3ccncc3)nnc2s1)\c1ccco1
InChIKey: NVDPUUDLHYLIRG-ONEGZZNKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting method
Measurement: IC50 = 13660 nM (pChEMBL 4.869999885559082)
Descriptors: MW 295.33, ALogP 3.01, HBA 7, HBD 0, PSA 69.11, QED 0.58
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC(O)[C@@H]4O)c4ncccc43)cc2)n1
InChIKey: DVPIZGHATJQUGE-VBLFYTBKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 > 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.5, ALogP 1.68, HBA 8, HBD 3, PSA 114.43, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC(C)CCCC(C)C)c2)NC(=O)N1
InChIKey: ISBXHTMEEVYAJR-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 520.61, ALogP 4.91, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): COc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1
InChIKey: OQQAIDWGCAJMGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.42, ALogP 3.83, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1Br)c1nc2ccccc2o1
InChIKey: LTZNAMGFSYKBIU-VXLYETTFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 359.18, ALogP 4.17, HBA 5, HBD 0, PSA 64.69, QED 0.4
Compound (SMILES): CC(c1ccncc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: AFCVBBFSNCLHTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.46, ALogP 6.07, HBA 7, HBD 0, PSA 62.97, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(OCCCC2CC3(CCN(C(=O)OC4CCCC4)CC3)C2)cc1F
InChIKey: DZYHVKVTPSWVRF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.6, ALogP 4.96, HBA 5, HBD 0, PSA 72.91, QED 0.53
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(CCN5CCOCC5)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: MCYFCDUOWQNNTP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 654.75, ALogP 1.1, HBA 14, HBD 2, PSA 173.08, QED 0.24
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5cccc6c5oc5ccccc56)c(O)cc4CC[C@H]3[C@@H]1CC(C(=O)O)C2O
InChIKey: NRIHSVBXKDRDMW-AUJRQNGTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) expressed in HEK293 cells measured after 48 hrs post transfection by dual-luciferase reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 482.58, ALogP 6.49, HBA 4, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): CCOC(=O)[C@@H]1CCC(=O)N1
InChIKey: QYJOOVQLTTVTJY-YFKPBYRVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1-stimulated CSF1R (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 157.17, ALogP -0.17, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(-c3ccc(C(=O)O)cc3)cn2)cc1
InChIKey: FEAGVHOLSFWNHN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 362.39, ALogP 3.29, HBA 5, HBD 2, PSA 95.42, QED 0.72
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(c5ccccn5)CC4)ncnc32)cc1
InChIKey: CZQGKZVTJVLSAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.41, ALogP 5.51, HBA 7, HBD 0, PSA 62.97, QED 0.32
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cc1OC
InChIKey: AWOXKSWZUGMPSI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 436.51, ALogP 6.19, HBA 3, HBD 2, PSA 63.35, QED 0.33
Compound (SMILES): N#CC1(NC(=O)C(Cc2ccc(Cl)nc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VTRYBGRQIHBWLL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.92, ALogP 3.92, HBA 4, HBD 2, PSA 94.88, QED 0.54
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: DOXYCJVEHJVUPE-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.54, ALogP 4.77, HBA 7, HBD 2, PSA 115.07, QED 0.39
Compound (SMILES): Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: XYPACLZTPMHPLB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 2.16, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): Cc1nc2c([nH]1)C(=O)C(Cl)=C(Nc1cc(F)cc(F)c1)C2=O
InChIKey: ONCRMOXJCSLZOT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.69, ALogP 2.94, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CCCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: FBOQGLSPTCBDLZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.49, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)nc1
InChIKey: CKMPXVIBERCSOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.44, ALogP 5.39, HBA 4, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DKQJGAOWHSXWDW-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 408.85, ALogP 1.68, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: IAWINFXJHUMAAC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 504.47, ALogP 4.79, HBA 5, HBD 1, PSA 51.16, QED 0.5
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(C#N)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: POZDQLJPQWVKOF-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.44, ALogP 3.34, HBA 8, HBD 2, PSA 138.86, QED 0.44
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: WJLRERCERXYTCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.54, ALogP 2.77, HBA 7, HBD 2, PSA 88.61, QED 0.58
Compound (SMILES): CN1CC2CCC1([C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1)CC2
InChIKey: DEXIHFHWGDUZEE-YOMPXFNTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.9, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: FYSWLIFIYIVHPI-DDWISSAJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1036.69
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(C)c1)C2
InChIKey: XPYTTXGIUZQRNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.48, ALogP 4.73, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): COC(=O)/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: UFXLUKKFLJPIKG-GUOLPTJISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 285.34, ALogP 1.83, HBA 5, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: ACKUAQHWESHTCQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.42, ALogP 3.46, HBA 6, HBD 1, PSA 106.03, QED 0.58
Compound (SMILES): Nc1nc(N)c2nc(/C=C/C(=O)c3ccccc3)ccc2n1
InChIKey: VJIAJVCQJUZWHT-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.09, HBA 6, HBD 2, PSA 107.78, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@@H]4CCCC[C@H]4O)c4c(F)cc(F)cc43)cn2)cn1
InChIKey: ZZMZFDCJQBUOOI-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Allosteric agonist at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as induction of calcium mobilization after 2.5 mins by Fluo-4AM-based FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 465.5, ALogP 3.8, HBA 6, HBD 2, PSA 84.97, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: WIOZAIFDQBJHBM-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.44, ALogP 0.9, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCCc3ccccc3)c2)NC(=O)N1
InChIKey: PWXKFBLJDGXQBF-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 540.6, ALogP 4.26, HBA 4, HBD 5, PSA 128.01, QED 0.22
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC2)C(C)(C)C)cc1
InChIKey: DKNMIOWXDLCWDG-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.68, ALogP 3.03, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): Cc1ccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)cc1
InChIKey: KXVXJPKXKVIEAW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 1703 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.93, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cccs1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1
InChIKey: BWVQWSSXRDXADR-PGGKNCGUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using peptide substrate after 60 mins by HTRF assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.9, ALogP 4.18, HBA 6, HBD 2, PSA 82.51, QED 0.48
Compound (SMILES): NC(=O)c1cc(-c2ccc3ncnc(-c4cccc(C(=O)NCCN5CCOCC5)c4)c3c2)ccc1Cl
InChIKey: JKFCOQLIKSZIHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516, ALogP 3.78, HBA 6, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C)C(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: LVVHYKXFRRBHRT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 414.46, ALogP 1.62, HBA 6, HBD 0, PSA 92.28, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(NCc4ccc(OCCCN)cc4)sc3c2)cc1.O=C(O)C(F)(F)F
InChIKey: VNFGZNIKRHVNNE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 430.53, ALogP 5.3, HBA 7, HBD 2, PSA 93.19, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)C=C2c3ccccc3-c3ccccc32)CC1
InChIKey: LUIABOODVZOIJF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.48, ALogP 2.52, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(c3nnc(C(F)(F)F)o3)CC2)nc1
InChIKey: IQVZBSRQLMWNNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.37, ALogP 2.05, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(/C=C/C(=O)O)cc1
InChIKey: VPBDEAVMXDLNCD-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.46, ALogP 5.24, HBA 4, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: XBTHTKZTSAECKS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.39, ALogP 5.28, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2c1
InChIKey: XSXONJWDSRZBAF-WBANQOEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.52, ALogP 3.43, HBA 7, HBD 1, PSA 74.73, QED 0.61
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(C)(C)F)C(C)(C)C)cc1
InChIKey: QZNQKYSTRCIAKT-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 518.66, ALogP 2.98, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(Cc4ccccc4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: OUGUUEGNSCKSFE-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 508.6, ALogP 3.06, HBA 9, HBD 1, PSA 111.47, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: HYJMOXNNJDYCHN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.9, ALogP 6.82, HBA 1, HBD 2, PSA 44.89, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIKey: KVJDENFESRCAQM-CYBMUJFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor expressed in Flp-In-293 cells assessed as inhibition of CTP-induced chloride current response preincubated for 2 mins followed by CTP addition along with test compound by whole cell patch-clamp method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.89, ALogP 4.77, HBA 4, HBD 2, PSA 89.16, QED 0.41
Compound (SMILES): NC(=O)c1cccc2c1NC(N1Cc3c(N)n[nH]c3C13CC3)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: XIRQEDLEBLDLHQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.49, ALogP 3.32, HBA 7, HBD 5, PSA 137.45, QED 0.34
Compound (SMILES): Cc1cc(F)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: UMSBDPHIVZPRJS-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 388.44, ALogP 1.34, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): COc1c(NS(=O)(=O)c2cccc(C#N)c2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: KJXXBHZXJAXQTL-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.44, ALogP 3.34, HBA 8, HBD 2, PSA 138.86, QED 0.44
Compound (SMILES): CCC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: OJDLXAVWZPDXQH-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.6, ALogP 2.06, HBA 7, HBD 2, PSA 137.78, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(C)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: ZWIDESREADJNST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 321.38, ALogP 3.33, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: NLSUOACVSKQCQB-BSDIXKJFSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 3.545 nM (pChEMBL 8.449999809265137)
Descriptors: MW 3695.23
Compound (SMILES): COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)cc1OC
InChIKey: BJBRZZQBAKRNIU-JTHBVZDNSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.98, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): C#CCOc1nc2cccc(Cl)c2c(=O)o1
InChIKey: BRJPVFBTGOGQGN-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 235.63, ALogP 1.85, HBA 4, HBD 0, PSA 52.33, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCCCN)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: OXALEDSKTQBTDD-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 471.56, ALogP 1.77, HBA 7, HBD 2, PSA 127.09, QED 0.53
Compound (SMILES): O=C(NOCCO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F
InChIKey: YVYDSHDOICYDSZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 474.2, ALogP 3.71, HBA 5, HBD 3, PSA 83.73, QED 0.29
Compound (SMILES): O=C1/C(=C\c2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: BLBAIKOBDXDSEL-UVTDQMKNSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.73, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: GTWJZXSSCNHGGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 373.8, ALogP 3.6, HBA 6, HBD 1, PSA 86.47, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3c2)cn1
InChIKey: QIWKFCFWIZPVDJ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 421.5, ALogP 4.12, HBA 7, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N(CC)CC)cc3OC)n2)c1
InChIKey: UXXAXUKFKIABIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.56, ALogP 4.48, HBA 7, HBD 4, PSA 137.58, QED 0.3
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
InChIKey: MOKGQUKWOUYHHS-QGZVFWFLSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 533.51, ALogP 4.3, HBA 8, HBD 1, PSA 107.81, QED 0.48
Compound (SMILES): O=C(O)CC(O)/C=N/c1cc(Br)cc(Br)c1O
InChIKey: TXXMZGCWNGRZRW-YIXHJXPBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 = 26430 nM (pChEMBL 4.579999923706055)
Descriptors: MW 366.99, ALogP 2.46, HBA 4, HBD 3, PSA 90.12, QED 0.71
Compound (SMILES): N#Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: WVXRMWSXRNMWLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 320.31, ALogP 2.42, HBA 6, HBD 1, PSA 101.03, QED 0.77
Compound (SMILES): Clc1ccc(-c2csc(-c3ncccn3)n2)cc1
InChIKey: ITSVGQSIZGZLCM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3409.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.75, ALogP 3.92, HBA 4, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: RMCVXYXUPFYXHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.79, ALogP 5.3, HBA 4, HBD 1, PSA 55.98, QED 0.63
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N2CCCC2=O)C(C)(C)C)cc1
InChIKey: UTQIQISFAOFPCJ-ZRCGQRJVSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.65, ALogP 2.73, HBA 6, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BIXLUUJTMYASHK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 511.54, ALogP 6.13, HBA 4, HBD 1, PSA 54.04, QED 0.43
Compound (SMILES): CC(C)COC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HEKOQDACDARSSX-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 317.39, ALogP 2.26, HBA 5, HBD 1, PSA 74.35, QED 0.94
Compound (SMILES): Cc1cccc2nc(OCc3ccccc3)oc(=O)c12
InChIKey: RZPFQWJJPGASKL-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.28, ALogP 3.08, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): COc1cncc(Cl)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIKey: OQAQRRFSDZRMCK-YOMPXFNTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.92, ALogP 4.09, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)cn1
InChIKey: MCNWTEQKVODGAG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system by ITC assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 391.47, ALogP 5.87, HBA 2, HBD 2, PSA 57.78, QED 0.4
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)n(C)c2nc(N)nc(N)c12
InChIKey: MKXXVXGKECMIDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 335.44, ALogP 3.75, HBA 6, HBD 2, PSA 82.75, QED 0.58
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C[C@@H](C)N(C)CC(=O)O)cc2)cc1
InChIKey: HLKXOMQMUCQZGN-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using tyramine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.43, ALogP 3, HBA 5, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(CCCO[C@@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: XHULGXWDFWXUNU-OOSCYNTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.73, ALogP 5.81, HBA 5, HBD 1, PSA 71.53, QED 0.34
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1sccc1C)C4=O
InChIKey: NOECEFNVHHIODY-CYWQWNIESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.47, ALogP 4.2, HBA 8, HBD 2, PSA 110.13, QED 0.52
Compound (SMILES): C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: VSWYVNAXNCHOSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.54, ALogP 3.96, HBA 3, HBD 3, PSA 99.42, QED 0.53
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: DGMLYRGMJHVKNC-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 394.47, ALogP 6.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: YEWFAWNXCHKAEQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.5, ALogP 3.27, HBA 6, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OCC1CCN(C)CC1
InChIKey: VCPCJSKIRHEPQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 302.44, ALogP 3.84, HBA 4, HBD 0, PSA 25.36, QED 0.86
Compound (SMILES): O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1CCCN1CCOCC1
InChIKey: YFMTWBBWQYWRMJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.48, ALogP 3.33, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c2c(N)onc2n1
InChIKey: KCCWVRNMXATDGV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.83, ALogP 5.08, HBA 5, HBD 3, PSA 106.07, QED 0.45
Compound (SMILES): O=C(NCO)c1ccc(Cl)cn1
InChIKey: CUOYMDYAGXGVOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 186.6, ALogP 0.41, HBA 3, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: HEAJSGYRYVJZOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 587.47, ALogP 5.28, HBA 8, HBD 0, PSA 85.61, QED 0.28
Compound (SMILES): Cn1nc(C(=O)N2CC[C@H](F)C2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: HDOUYWYJYQRUQW-NSHDSACASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.4, ALogP 2.77, HBA 6, HBD 2, PSA 91.73, QED 0.57
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: CVWQIFBVCLHZJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 7.62, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)C(c1cccc3ccccc13)=C(Br)C2=O
InChIKey: PLPIRUDQTCZAQW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.23, ALogP 5.5, HBA 1, HBD 0, PSA 17.07, QED 0.57