lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYDZYOXSRLAULW-MDCYEDDYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 810.04, ALogP 0.75, HBA 9, HBD 9, PSA 242.98, QED 0.09
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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=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](CC(C)C)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: DPQSATBZICHWSO-WFYQZXEFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 3648.13
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: CLZRGXQPCQFFTL-NHPFZIKMSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 570.69, ALogP 0.9, HBA 8, HBD 3, PSA 138.6, QED 0.22
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIKey: PQGCMFVNJWTUFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.44, ALogP 3.86, HBA 5, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: NNCNCNUUHFTRQN-FQEVSTJZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in baculovirus infected insect cells using fluorogenic HDAC class2a as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 562.59, ALogP 3.74, HBA 11, HBD 5, PSA 175.63, QED 0.13
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: FVQPEULHYZRWQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2cccc(C(=O)O)c2)CC1
InChIKey: YWILLTRBAXHNHO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate preincubated for 300 secs followed by substrate addition measured after 40 mins
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 470.96, ALogP 2.76, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)n1[B-]2(F)F
InChIKey: YLVNILLAZOYHHS-YWGWMTAPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human fibrinogen binding to human platelet integrin alpha2b-beta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1238.26
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCNCC3)cc2)cc1.Cl.Cl
InChIKey: QEMNXXNSEDHDDD-XRKMDJMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.58, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.53
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)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: VFUISXABFRPMDF-UAONQIJTSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3726.2
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1
InChIKey: AKOMAFLDWSTODF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.41, ALogP 4.05, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIKey: SCHZJSMNFSXTPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 3.59, HBA 10, HBD 3, PSA 133.42, QED 0.28
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: SLEWGGZPOQNVSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Binding affinity to NEK1 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd = 5146 nM (pChEMBL 5.289999961853027)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12
InChIKey: CCLUQQJLBVGECO-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): CCc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: MJNKHSYDQLOGOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 70703 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.87, ALogP 3.06, HBA 4, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: WVTVLUWYWYNJRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 5346 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.45, ALogP 0.2, HBA 5, HBD 3, PSA 138.67, QED 0.61
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N4CCC4)c3c2)ccc1F
InChIKey: DAUFBMVIIOKPFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 3.38, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1
InChIKey: BJJOAJSCOVTVOO-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCC[C@@H]3CCCC[C@@H]32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-DQBSYSHOSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of 20S immunoproteasome beta 1 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N\OCc1ccccc1
InChIKey: JOCMZOPRZSOYRO-XWJPGZQWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin)
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 521.36, ALogP -0.82, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F
InChIKey: ZKBINYGXHLBBGG-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.98, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UPENPAQNDNZZTP-INIZCTEOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of recombinant N-terminal 6His-tagged human GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,8-dideazafolic acid measured at every 15 seconds over 20 min by spectrophotometric analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.47, ALogP 0.48, HBA 7, HBD 6, PSA 211.57, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)CCCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TZQOMXRPJOCMPP-BYQQZPSGSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of porcine trypsin using Mes-DArg-Gly-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 785.95, ALogP 2.57, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): COc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: UKXJNVSJDLWZRI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.56, ALogP 2.88, HBA 7, HBD 1, PSA 89.99, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccccc2)C3)n(C)c1=O
InChIKey: SBAAODLLBDANMV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 0.45, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: VIYHDQCOPYIJMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate measured after 1 hr by MAO-glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1nn(C)cc1NC(=O)C(NC(=O)Nc1ccc(Br)cc1)C1CCCC1
InChIKey: PTVOLBGLDYQURD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.34, ALogP 3.81, HBA 4, HBD 3, PSA 88.05, QED 0.67
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)n5ccnc5n4)C3)C2)s1
InChIKey: RJDUUKXZMXIWIE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.54, ALogP 2.56, HBA 8, HBD 1, PSA 78.66, QED 0.71
Compound (SMILES): CCCCCc1cn(-c2ccc(O)cc2)nn1
InChIKey: IEWZIGCOTMICHB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 2.71, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1=CC2C=CC1CC2
InChIKey: GSTBZJHWTVBBFU-SOVKVXODSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.58, ALogP 1.05, HBA 10, HBD 5, PSA 154.65, QED 0.23
Compound (SMILES): Cc1nnc(CNC(=O)[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)o1
InChIKey: MNOKSXOMKOUFEY-BXKMTCNYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 462.55, ALogP 3.83, HBA 6, HBD 2, PSA 106.35, QED 0.47
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCC(=O)NCCO2
InChIKey: UMXPWACJIIZHGD-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 370.37, ALogP 0.1, HBA 8, HBD 3, PSA 123.16, QED 0.55
Compound (SMILES): CCN1CC2(CCN(CCc3cccc(F)c3)CC2)O[C@H](C)C1=O
InChIKey: MNYSMGPLHSJGLY-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.44, ALogP 2.47, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccccc2)cc1
InChIKey: JWGFBEXNOWIWRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.47, ALogP 0.9, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc(OC)c1OC
InChIKey: YOMXYNPRGZMSET-VMPITWQZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.41, ALogP 3.78, HBA 6, HBD 1, PSA 87, QED 0.5
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc2ccccc12
InChIKey: PUHAZBKUVIJPMC-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: UGKFSSBBYAXUQT-AABRIRABSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4070.64
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1
InChIKey: PILVRGRTYTVVBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC(=O)O)nn1
InChIKey: JHFYKDZQIOBPCJ-XPMXXILHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.48, ALogP 2.81, HBA 6, HBD 3, PSA 108.47, QED 0.73
Compound (SMILES): CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=S)[nH]nc12
InChIKey: ZKOYITQVZRJHGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.43, ALogP 2.25, HBA 6, HBD 2, PSA 84.19, QED 0.71
Compound (SMILES): Cc1cn(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)nc45)nc23)cn1
InChIKey: OLSKPEIDLLWXSL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.53, ALogP 4.19, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): CC(c1ccc(N2CCN(C)CC2)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: DUFWSQSTMSZBDW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 5.8, HBA 4, HBD 1, PSA 18.51, QED 0.47
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: XPXZUFMUVSDNTH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 470.52, ALogP 1.28, HBA 8, HBD 5, PSA 175.42, QED 0.27
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCCNC1
InChIKey: QFSJGQYPVFUHME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.47, ALogP 1.35, HBA 7, HBD 3, PSA 96.22, QED 0.44
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(F)cc2)n3C)c1
InChIKey: RNXQGJQSNYLCNH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.94, ALogP 4.84, HBA 6, HBD 2, PSA 89.43, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1ccccc1)[C@@]21CSc2ccccc2C1=O
InChIKey: XEDITFPNOHYJHU-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 483.61, ALogP 4.95, HBA 6, HBD 0, PSA 54.45, QED 0.46
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)NC(C)(C)C)cccc12
InChIKey: CIOMPTVWAHHOCL-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.56, ALogP 3.67, HBA 4, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: MJEZTVMHFYSIRB-UVDYPLADSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1079.15
Compound (SMILES): C[C@]12Cc3cn(-c4ccc(F)cc4)nc3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: NITODYSWHIFINW-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of translocation of human glucocorticoid receptor expressed in HEK293T cells transduced with lentiviral vector expressing H2B-mCherry and GFP-GR assessed as effective dissociation constant measured every 130 sec for 22 mins by fluorescence imaging analysis
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 480.58, ALogP 3.46, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCCCC3)cc12
InChIKey: OSWCICCXKIXGDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1
InChIKey: OQXSMTYVHUOXHF-WXFUMESZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.5, ALogP 3.71, HBA 7, HBD 0, PSA 99.21, QED 0.4
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1CCCO1
InChIKey: YKJUQJMTBNPUMO-CNANLMALSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.83, ALogP 2.05, HBA 4, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CCC3)c2)nc1OCC1CC1
InChIKey: HZTZFAQVGYSTHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 610.78, ALogP 6.39, HBA 8, HBD 3, PSA 118.13, QED 0.16
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(F)cc2s1
InChIKey: XZFPTXVCUYVBAT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 459.57, ALogP 4.17, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4cn[nH]c4)cc3)nc2c1
InChIKey: RGTIRYFBCAIJKG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.3, ALogP 4.64, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=C(O)c1ccc(O)c(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1
InChIKey: AEJITBHMBLVYPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP domain (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.85, ALogP 3.82, HBA 7, HBD 2, PSA 109.72, QED 0.43
Compound (SMILES): NC(=O)c1[nH]c2ccccc2c1-c1ccccc1
InChIKey: DTUQVSKALSNBBN-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.27, ALogP 2.93, HBA 1, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(C)cc1)S/C(N)=N\N=C1/C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: XXNBJIKMAQJPGF-PUHRYQSPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 549.06, ALogP 4.94, HBA 8, HBD 2, PSA 121.74, QED 0.19
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NCC1CCN(Cc2ccccc2)CC1
InChIKey: MBQFYEVVVQNQLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 377.49, ALogP 3.25, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(Br)cc3c2)cc1Cl
InChIKey: ZEPLLIXFRYENAI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.67, ALogP 5.3, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIKey: ISQIHGOFCXLDAB-CCEZHUSRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetry
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.57, ALogP 4.39, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccccc3)nc12
InChIKey: TWMAPMFOTZVWCT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 283.29, ALogP 1.55, HBA 7, HBD 1, PSA 95.4, QED 0.73
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C)cc1
InChIKey: ZJHZCSQDFXNYPB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.51, ALogP 6.08, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nc(Br)cn12
InChIKey: CDMLGNFTPBLLSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 290.12, ALogP 2.45, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3Br)oc12
InChIKey: MTJIUNYQSRNJJL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.26, ALogP 4.8, HBA 6, HBD 0, PSA 70.79, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PQVXNOUEEGFMNE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 30870 nM (pChEMBL 4.510000228881836)
Descriptors: MW 386.43, ALogP 1.79, HBA 5, HBD 1, PSA 114.61, QED 0.62
Compound (SMILES): C[C@@H]1CN(C[C@H](C)Oc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: FPWSKINOJYCEJK-BDTNDASRSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccc(NC(=O)N4CCOCC4)cc32)cc1
InChIKey: KVKBSUBMZOQZOR-CPNJWEJPSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 3.11, HBA 4, HBD 2, PSA 73.91, QED 0.79
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1nc2cc(Oc3ccccc3)ccc2o1
InChIKey: FMENJRFBYBHYLR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.37, ALogP 4.25, HBA 7, HBD 0, PSA 83.04, QED 0.43
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: FVRUBAFRIUSQHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.78, ALogP 3.59, HBA 5, HBD 0, PSA 81.24, QED 0.53
Compound (SMILES): O=C(NCc1ccc(C(=O)NNCCC(F)(F)F)cc1)c1ccccc1
InChIKey: RLXNYIHGCMUUER-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.36, ALogP 2.8, HBA 3, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)CC1
InChIKey: JIHAVYQXHOYGFX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.65, ALogP 4.3, HBA 7, HBD 2, PSA 92.86, QED 0.37
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1)c1ccc2ccccc2c1
InChIKey: YSRMSDOOKMXUGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.94, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cnccn2)n1
InChIKey: MQYYVVGXEINROI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 324.35, ALogP 2.36, HBA 7, HBD 2, PSA 110.51, QED 0.76
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)nc2)[nH]1
InChIKey: JBUCEVSQWHDZGD-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 528.7, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C2=C(/C=N/O)CCC2)cc1
InChIKey: COFCSPZVSJMCBF-GZTJUZNOSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.35, ALogP 4.38, HBA 2, HBD 1, PSA 32.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: FQXVMJZBEVQKDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 446.53, ALogP 0.9, HBA 6, HBD 2, PSA 122.04, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(c2cccc(OC)c2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: WKWOKWIVBMEMLR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 707.83, ALogP 4.52, HBA 9, HBD 2, PSA 159.62, QED 0.21
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc2ccccc2c1
InChIKey: LOMJHEAYYYPWDO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIA using Mes-dArg-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.34, ALogP 2.76, HBA 6, HBD 1, PSA 86.69, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN[C@@H]([C@@H](N)Cc1ccc(O)cc1)C(F)(F)F)C(=O)O
InChIKey: OETDPZYJAJJPFK-HZLPDVBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by luminescence-based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.65, ALogP 1.24, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): CN(CCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1cccc(O)c1
InChIKey: YEKSRTQYIOCWIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 59850 nM (pChEMBL 4.21999979019165)
Descriptors: MW 405.45, ALogP 4.26, HBA 6, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(N3CCCCC3)c(O)c1)OC2=O
InChIKey: DDQVHKCSUCNUMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.44, ALogP 3.85, HBA 6, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: NONWVMJYROEIFA-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.47, ALogP 2.65, HBA 5, HBD 2, PSA 76.38, QED 0.7
Compound (SMILES): O=C(c1cccc(-c2ccccc2)c1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: ZXQQNLJHGGOQHB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 544.63, ALogP 7.11, HBA 6, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): Cc1ccccc1-c1cc2c(cn1)cnn2-c1ccc(N2CCN(C)CC2)cc1
InChIKey: RBMDGNPAWSFMAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.5, ALogP 4.15, HBA 5, HBD 0, PSA 37.19, QED 0.53
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccc(F)cc4)nn3)cc2)no1
InChIKey: SVWAYUWTNXCDMK-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.46, ALogP 3.21, HBA 7, HBD 2, PSA 122.74, QED 0.37
Compound (SMILES): Cc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: DYYZGRGLBXGSSQ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 176.17, ALogP 1.34, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5cccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: SXCBRBXVWCRZHO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.47, ALogP 4.55, HBA 5, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): Cc1ccc(OCC#Cc2cnc(C(=O)NCC(=O)O)c(O)c2)cc1
InChIKey: ADVDAUQADIWIKN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.34, ALogP 1.34, HBA 5, HBD 3, PSA 108.75, QED 0.71
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIKey: BBDOZDQDNVDARA-IDZRBWSNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 622.81, ALogP 1.51, HBA 7, HBD 5, PSA 154.89, QED 0.16
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1)C(C)C
InChIKey: RSBYILJKKPQKCG-NRFANRHFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.33, ALogP 4.06, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(F)C2)n1
InChIKey: RBFRBQKNABOLLX-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.42, ALogP 1.58, HBA 5, HBD 2, PSA 107.63, QED 0.63