lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SNHHYAUGZRLVFE-VVXZJABJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 3926.4
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)nc2c1
InChIKey: YAQNXDDERHEULL-IRJFHVNHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 2, PSA 115.13, QED 0.56
Compound (SMILES): Cl.Cn1c2c(c3ccccc31)CN(CCc1ccccc1)CCC2
InChIKey: ICTYKBWPIIODCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.44, ALogP 4.17, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(SC1CCOC1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: MIWYWWSVSOGPQQ-OEJSBOTNSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.47, ALogP -0.89, HBA 12, HBD 3, PSA 177.7, QED 0.5
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: YZVZRYKFKRFRCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.56, ALogP 2.86, HBA 8, HBD 0, PSA 75.86, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: CRCZTHCIDYEGRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 32508.73 nM (pChEMBL 4.489999771118164)
Descriptors: MW 328.42, ALogP 5.13, HBA 3, HBD 0, PSA 29.27, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3ccccc23)ccc1-c1cccc2nccn12
InChIKey: DVEVXJFNXUEGIT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.38, ALogP 6.36, HBA 4, HBD 0, PSA 39.42, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(cc1N1CCOCC1)C(=O)N(CC1CCOCC1)C2)c1cnn2cccnc12
InChIKey: MGMKNRIQBNDXSU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 476.54, ALogP 2.2, HBA 8, HBD 1, PSA 101.3, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: VEVUBFZLKUNGER-GNRPPTCPSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.41, ALogP 2.54, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): CN1CCC(C2CC=NN2C(=O)C(C)(C)C)CC1
InChIKey: PDMPQYCWBIXSBS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.37, ALogP 1.96, HBA 3, HBD 0, PSA 35.91, QED 0.71
Compound (SMILES): O=C(Nc1nc2ccc(Br)cc2s1)c1ccc(N2CCOCC2)cc1
InChIKey: CREQXQAKLSEKKT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.32, ALogP 4.15, HBA 5, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CC(Oc1cc(-c2cccc(N3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: FGLXXDYNGCFGIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant C-terminal hexahistidine tagged JAK3 JH1 catalytic domain (811 to 1124 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.92, ALogP 4.67, HBA 5, HBD 2, PSA 63.41, QED 0.62
Compound (SMILES): Nc1nc2ccc(C(=O)N(CCO)Cc3ccccc3)cc2s1
InChIKey: JCGWRQLDAHKJMG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 327.41, ALogP 2.51, HBA 5, HBD 2, PSA 79.45, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCC1CCCCN1
InChIKey: NYDFIFBPOWTDSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.72, ALogP 3.36, HBA 8, HBD 2, PSA 68.79, QED 0.61
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
InChIKey: RRYHWMVPXWLFQR-CMEURUHUSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.56, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): C#CCNCc1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1
InChIKey: CDUCNZJQCHSDNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 36310 nM (pChEMBL 4.440000057220459)
Descriptors: MW 376.5, ALogP 2, HBA 4, HBD 2, PSA 42.52, QED 0.59
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccc(Br)cn2c1NC1CCCCC1
InChIKey: METFAMDWAZUAOF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 8485 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.29, ALogP 4.54, HBA 4, HBD 2, PSA 58.01, QED 0.71
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CCC(F)(F)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: VICYSWJGYYFWFM-GFUARERPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 848.45, ALogP 4.87, HBA 9, HBD 2, PSA 131.96, QED 0.38
Compound (SMILES): Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: YQAGAYWGILVQCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.61, ALogP 2.86, HBA 8, HBD 1, PSA 94.81, QED 0.59
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN[C@@H]4CCC[C@@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: IJBKIJSFUIRJKW-PDOMDSBESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.57, ALogP 4.89, HBA 8, HBD 3, PSA 134.51, QED 0.28
Compound (SMILES): NC(=O)CNc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: QJYGLXHNUKZVOQ-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 320.28, ALogP 0.13, HBA 7, HBD 4, PSA 138.66, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: ARYXQDNWDPAHJK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 405.41, ALogP 4.54, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: RNIQSNPKACJDCB-NSHDSACASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.85, ALogP 3.53, HBA 6, HBD 1, PSA 78.79, QED 0.59
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: PKHVDJQAKQNAAY-XNIJJKJLSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) after 0.33 hrs nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 482.45, ALogP -0.42, HBA 13, HBD 4, PSA 191.78, QED 0.26
Compound (SMILES): O=[N+]([O-])CCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BIJLQGYOWJVCKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.65, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)nc(N2CCn3c(nnc3-c3ccc(OC(F)(F)F)cc3)C2)n1
InChIKey: KELNXHBJTXCXSN-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of recombinant human MGAT2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.53, ALogP 5.25, HBA 7, HBD 0, PSA 68.96, QED 0.52
Compound (SMILES): CC(=O)Oc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: OXMNFWJISJLFKX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.28, ALogP 3.39, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: MPOZBPIXNVBSFL-LDRFSWIBSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 792.89, ALogP 1.21, HBA 16, HBD 6, PSA 246.5, QED 0.05
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2)s1
InChIKey: XVBHHFXDEUBMSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.81, ALogP 5.85, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): N[C@@H](CCc1ccccc1)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIKey: PUXBRTPTSSVXFL-CDZUIXILSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.7, ALogP 4.66, HBA 6, HBD 5, PSA 138.34, QED 0.1
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1cccc(Cl)c1)CC2
InChIKey: FMZILARCUYGTNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence of 1 mM ATP after 10 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 448.92, ALogP 3.44, HBA 8, HBD 1, PSA 93.76, QED 0.5
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(C)(C)C)cn(C)c(=O)c2[nH]1
InChIKey: FYZOFFHPHDHYDK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.69, ALogP 5.48, HBA 6, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): COc1cccc(CCN2CCN(CCc3ccccc3)CC2)c1.Cl.Cl
InChIKey: ITBZUOQMOSAKBU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding cerebellum) after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.47, ALogP 3.1, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)cn1
InChIKey: OPFUMHAXHPEALP-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 561.43, ALogP 4.94, HBA 6, HBD 2, PSA 117.18, QED 0.34
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
InChIKey: KOUHUMMLQLSGHF-CMEURUHUSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.56, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): CCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl
InChIKey: ROQWMUVYMUOSQS-NTEUORMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.85, ALogP 3.51, HBA 5, HBD 2, PSA 80.57, QED 0.46
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CN2CCCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: VQYDMTVFQVMOIH-FNNAEHFOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 632.85, ALogP 3.9, HBA 6, HBD 3, PSA 120.14, QED 0.24
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CC3)c(Cc3ccccc3)c1COC2
InChIKey: HZJLRZLTYAMWGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 361.47, ALogP 4.02, HBA 5, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)cc1
InChIKey: SRTHZUKKFVRLLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 324.37, ALogP 3.6, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): CC1(NC(=O)NC2CCC(F)(F)CC2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LWBXSUZTFZOZLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 614.53, ALogP 7.03, HBA 6, HBD 2, PSA 87.97, QED 0.25
Compound (SMILES): O=C(NO)[C@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: QRQKVQCDKFEWSW-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.51, ALogP 2.03, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: YUKANUWPFNEPOY-BFCSSASTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1774.11
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)[C@](C)(Cc4ccccc4)C(=O)N5)c3n2)cn1
InChIKey: KQGDDLRQLMABOG-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 446.51, ALogP 4.61, HBA 6, HBD 1, PSA 85.07, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCCO[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JUZFTHJFMWRHJB-QZUHWTNASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 615.85, ALogP 8.25, HBA 7, HBD 0, PSA 104.97, QED 0.09
Compound (SMILES): CC(C)CCCNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: FNEBPJGKFXFLMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.53, ALogP 3.55, HBA 5, HBD 3, PSA 102.04, QED 0.46
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C(C)C)cc3)C[C@@]21C
InChIKey: GLUFOYQUUUJVJA-XVFXGUTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 473.7, ALogP 6.51, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2Cl)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: BUOFNCUBSXQLEX-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 372.9, ALogP 4.83, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1
InChIKey: NUQBJGMKSYEDBZ-LGIRGXTLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1-BIR3 domain (unknown origin)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 614.68, ALogP 2.05, HBA 8, HBD 3, PSA 150.46, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: MBJDYYXEVWKFKG-GVCXRHDGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1639.93
Compound (SMILES): COc1ccccc1OCCNC[C@H]1OCCO[C@@H]1c1ccccc1
InChIKey: WGMAYNSCDQSFFQ-WOJBJXKFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1B adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)(F)F)CC3)cc2O1
InChIKey: JVOOIOZXYFXQJZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.5, ALogP 3.83, HBA 7, HBD 2, PSA 91.99, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: UCBIQZUJJSVQHL-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.53, ALogP 3.58, HBA 4, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AGRCWMNPRAQACR-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.49, ALogP 6.12, HBA 5, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
InChIKey: WEUZHCPYJDGQKN-AYSIYUGUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by fluorophotometric method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1863.3
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3C(F)(F)F)cc2)cc1CC(=O)O
InChIKey: GVOZDCQZMCBVAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 669.62, ALogP 7.93, HBA 6, HBD 1, PSA 86.35, QED 0.14
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1
InChIKey: VPNVFLJQOPGSPE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.85, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: DUFOBIUFQMAPTN-BLDSMTOWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2967.68
Compound (SMILES): O=C1C(O)=C(Nc2ccccc2Cl)C(=O)c2ccccc21
InChIKey: QSUMXMNYTTXIMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.71, ALogP 3.6, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1nc(-c2csc(S(N)(=O)=O)c2)no1
InChIKey: WSYKOUVIKYOXFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 245.28, ALogP 0.75, HBA 6, HBD 1, PSA 99.08, QED 0.84
Compound (SMILES): Clc1ccc(OCCCOCCCN2CCCCCC2)cc1
InChIKey: JGFWTZPEFKPIHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.88, ALogP 4.39, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
InChIKey: XPULPVUOUDRKNB-SAEWTEAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.52, ALogP 5.95, HBA 2, HBD 2, PSA 56.33, QED 0.46
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: VSEUBSIOCPHOEN-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 314.32, ALogP 1.99, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): CCn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: YCKYDFQACFOFJA-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.89, ALogP 3.64, HBA 8, HBD 2, PSA 97.86, QED 0.44
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1c[nH]c2cccnc12
InChIKey: AOGRUGIWISIXLO-AREMUKBSSA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 535.99, ALogP 5.05, HBA 5, HBD 2, PSA 108.05, QED 0.3
Compound (SMILES): COc1ccc(/C=C2\CNCC3(C2=O)C(c2ccc(OC)cc2)C(Cc2c[nH]c4ccccc24)NC32c3ccccc3C3N=c4ccccc4=NC32)cc1
InChIKey: QLNOCOVIFZTMQP-UQRQXUALSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 711.87, ALogP 6, HBA 7, HBD 3, PSA 100.1, QED 0.18
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Cl)c(F)c3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZAYPPUACDDVUGC-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 507.01, ALogP 2.47, HBA 7, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): CN(CCCC(F)(F)F)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: YRSVLSCPNHQEEK-IRJFHVNHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.65, ALogP 3.91, HBA 6, HBD 1, PSA 95.75, QED 0.49
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC5(CCCCC5)CC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: JTKHZHDPXJBJRV-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 590.72, ALogP 3.92, HBA 7, HBD 0, PSA 108.82, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: VJIXVSWXFJDMJM-RWSKJCERSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.66, ALogP 4.9, HBA 6, HBD 0, PSA 80.36, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: CJLYSVHXDHBDEJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 439.52, ALogP 4.54, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCO)cn1
InChIKey: HQFPTASIEPQWFA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.33, ALogP 1.86, HBA 5, HBD 3, PSA 96.37, QED 0.78
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: GKYSYXOYQGXXJB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.4, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): COc1ccc(CCNc2c(-c3c[nH]c(C)n3)nc3ccc(Br)cn23)cc1OC
InChIKey: AIVBABSZLMTHNU-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 63530 nM (pChEMBL 4.199999809265137)
Descriptors: MW 456.34, ALogP 4.47, HBA 6, HBD 2, PSA 76.47, QED 0.43
Compound (SMILES): COc1ccnc(Nc2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIKey: JMXVAEVYAWHKCX-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.36, ALogP 1.65, HBA 7, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIKey: KQUQKSCHNKINQQ-XVFXGUTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.69, ALogP 6.27, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2[C@@H]1OCC2(F)F
InChIKey: RWLYKIWWXMZEIF-TXPKVOOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using Biotin-XSEVNLDAEFRHDSGC as substrate incubated for 3.5 hrs by fluorescence method
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 431.37, ALogP 2.31, HBA 7, HBD 2, PSA 122.62, QED 0.77
Compound (SMILES): N#Cc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)c1
InChIKey: IJPDSNHJSJSLEW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.4, ALogP 2.76, HBA 8, HBD 1, PSA 118.61, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)C#Cc2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)c1
InChIKey: FLXJAXHKQHLPKX-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 4.23, HBA 5, HBD 1, PSA 80.23, QED 0.52
Compound (SMILES): Cn1cc(-c2cnc(OCC(F)(F)F)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: XRNUGWWPCXDLQH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.85, ALogP 3.52, HBA 6, HBD 1, PSA 90.29, QED 0.63
Compound (SMILES): c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZZWIYXVNVZCOSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 280.42, ALogP 3.44, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(-c5cccc(-c6cn(CCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: VCMDBWMGCBGSNR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1157.2
Compound (SMILES): CN(C)c1ccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1
InChIKey: QMTMFNNEUYYWBJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.02, ALogP 5.79, HBA 5, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3nsnc3c2)n1
InChIKey: UJFBSMSBEICOCZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 416.49, ALogP 5.2, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCOC2
InChIKey: VZYVBNMAUUYIHP-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.5, ALogP 3.02, HBA 7, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RDRPZCMYRZXHKC-LVCVMNLTSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 3855.32
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: TVJNBKVDXCSXIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 384.46, ALogP 3.11, HBA 6, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CCO)CCO)cc(N3CCCCC3)c2)c1
InChIKey: LZAOFFKQJKSBBG-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 646.83, ALogP 3.34, HBA 8, HBD 5, PSA 134.6, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
InChIKey: NRPLLYDQJIKGNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.32, ALogP 3.13, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cncnc1
InChIKey: FAJYRICKUKIVSP-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 membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 0.63, HBA 6, HBD 1, PSA 74.25, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(O)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: YSMQFVNBZLGSPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 334.38, ALogP 3.5, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): CCCN(C)c1cc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2cc1F
InChIKey: SQYVLNLVFPNUIS-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.59, ALogP 5.89, HBA 5, HBD 0, PSA 41.49, QED 0.45
Compound (SMILES): O=C(CCCCc1c[nH]nn1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: OVQYMLLMXWBUKV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.52, ALogP 2.47, HBA 6, HBD 2, PSA 99.69, QED 0.57