lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2cn(-c3ccc(F)cc3)nn2)ccc1Cl
InChIKey: FKAYDQLWWORSDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.83, ALogP 1.64, HBA 6, HBD 2, PSA 119.97, QED 0.66
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2(F)F)n1
InChIKey: UBVJLPOPRDQBPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 428.42, ALogP 3.9, HBA 6, HBD 1, PSA 86.84, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)c2c(N)noc2n1
InChIKey: WDEIESSJLFBQAN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: BEBMLMFMLFLSCQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 3667.5 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.5, ALogP 5.47, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CC(C)c1onc(-c2ccc(Cl)cc2Cl)c1COc1ccc(COc2ccc(C(=O)O)cc2)cc1
InChIKey: SVMHNAUKICUHNT-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 512.39, ALogP 7.63, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CNC43CCOCC3)c21
InChIKey: GZBFHZXQRAIYDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 470.51, ALogP 3.63, HBA 7, HBD 3, PSA 92.58, QED 0.42
Compound (SMILES): CN(C)C(=O)NCc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)nnc1OCCN1CCS(=O)(=O)CC1
InChIKey: CZQBBEGXFJHIEJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to WEE1 (unknown origin) assessed as dissociation constant
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 676.59, ALogP 2.72, HBA 12, HBD 2, PSA 164.54, QED 0.27
Compound (SMILES): Nc1ncc(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: CRSNMHAXKLAPIZ-JTQLQIEISA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.37, ALogP 0.04, HBA 7, HBD 7, PSA 216.6, QED 0.31
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCCC3)C43CCOCC3)c21
InChIKey: DHVIPLWEHQQKPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 567.67, ALogP 4.44, HBA 8, HBD 2, PSA 87.03, QED 0.36
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CCCC(N)C2)c(Cl)c1Cl.Cl
InChIKey: IYDUZCIALHYZIU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling plate assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 451.31, ALogP 3.15, HBA 6, HBD 4, PSA 133.04, QED 0.48
Compound (SMILES): O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2NC(=O)C1
InChIKey: RAXBTIVXNAENEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 666.07, ALogP 3.41, HBA 10, HBD 5, PSA 186.32, QED 0.18
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: FXEQHLBDTXHELP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.52, ALogP 1.62, HBA 9, HBD 4, PSA 158.74, QED 0.44
Compound (SMILES): CCC(O)(C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1)CC
InChIKey: ZUXFXFVSQZIRJS-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.4, ALogP 3.11, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): Oc1ccccc1NC1CCOC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: HVHLHNPODWOKAW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCN(C)CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: MCCJVYDGXOPZOY-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 773.02, ALogP 7.72, HBA 10, HBD 0, PSA 119.52, QED 0.14
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)C(C)(C)C)cc1
InChIKey: YBQLYJLJXQQQAV-RSDZPJTLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 872.02, ALogP 6.28, HBA 9, HBD 5, PSA 182.3, QED 0.1
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: QKGZBDSHGPNLMO-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 39780 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.92, ALogP 7.06, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: GWJVNXZJSVXKGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nnn[nH]3)c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: YFFNZKMKCKDCJL-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.44, ALogP -1.29, HBA 12, HBD 8, PSA 276.94, QED 0.15
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: HGCRNJFBJTZLEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.37, ALogP 5.13, HBA 4, HBD 3, PSA 80.04, QED 0.52
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: HWPPYQLPXFQHPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 718.69, ALogP 2.63, HBA 10, HBD 4, PSA 184.71, QED 0.17
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-PAIYKFFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)(F)F)cn2)n1
InChIKey: SURQGVKCVVPODR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.33, ALogP 3.58, HBA 6, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CCc1nc(C(C)C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: FUAXJIGAEQWMOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 10.84 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.67, ALogP 7.65, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): N#Cc1ccc(Nc2ncc(CO)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BTIFHVSNLZPXEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.42, ALogP 5.19, HBA 7, HBD 2, PSA 114.85, QED 0.41
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccnn1C
InChIKey: SKCIKPVPGGMVGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.97, HBA 6, HBD 2, PSA 84.97, QED 0.72
Compound (SMILES): CCNCc1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: MBIQXYZNPGQHJX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsomes CYP1A2 measured after 10 mins incubation by LC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.25, ALogP 4.46, HBA 5, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): CC1(C)CCCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIKey: IZDKIRNJUIPEPZ-NMZBPYGDSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 521.7, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccccc3)nc2C1=O
InChIKey: UEPLMRITQGNVCS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 in HREC (human retinal microvascular endothelial cells) assessed as 5-(biotinamido)pentylamine and sulfo-cyanine3 (Cy3)-labeled streptavidin by measuring fluorescence intensity by confocal microscopy
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 250.26, ALogP 1.97, HBA 4, HBD 1, PSA 73.05, QED 0.84
Compound (SMILES): Cc1cc(Oc2cc(C(F)F)n(C)n2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: ZTRYQRMMUTVIPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 379.39, ALogP 3.87, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: QSSMDRNGJZDMSQ-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 347.34, ALogP 3.06, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): CCc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: QYKGZNGGCIODBI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 529.61, ALogP 6.84, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: SHASTRWUODEZNQ-WDSKDSINSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 204.04
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(cc(C)n4[C@H]4CC[C@H](O)CC4)n3)n2)CC1
InChIKey: NBNNWIXSGBWDQW-QAQDUYKDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.54, ALogP 3.07, HBA 9, HBD 2, PSA 92.74, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)SC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: BBEPGTOMYYDALN-SHQCIBLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.57, ALogP 5.97, HBA 4, HBD 1, PSA 32.7, QED 0.45
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: OGTXVZBNZRPQQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.56, ALogP 2.73, HBA 10, HBD 2, PSA 133.31, QED 0.42
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CCSc1ccccc1)n2Cc1ccccc1
InChIKey: NRUMXWFDOBIHPK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293 cells assessed as inhibition of iE-DAP stimulated IL-8 release measured after 24 hrs by HTRF method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.48, ALogP 2.81, HBA 6, HBD 1, PSA 72.68, QED 0.51
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIKey: RFJZDRZQLDPHNQ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.25, ALogP 0.49, HBA 7, HBD 5, PSA 182.06, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIKey: CCABIYFCVAESTJ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 402.42, ALogP 4.33, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Oc1ccccc1-c1nc(NCc2c[nH]cn2)c2ccccc2n1
InChIKey: LAPJJCPXSNJOHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.35, ALogP 3.34, HBA 5, HBD 3, PSA 86.72, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: PMTBRVASEFQIPJ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.41, ALogP 4.76, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): Cn1cnnc1C1(c2cc(C3CC3)nc(-n3cc(Cl)c4cc(CN5CCCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: BVHBUHXDMMGEIO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 544.1, ALogP 5.22, HBA 7, HBD 1, PSA 84.63, QED 0.36
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2[nH]c1=O
InChIKey: OYXRNQBQQAYAES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 442.47, ALogP 1.84, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: JKAGLEAKJQWJPR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(F)cc1
InChIKey: HIHXGTBAXBKVDT-AATRIKPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate measured after 3 mins by FRET assay
Measurement: IC50 = 211.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.14, ALogP 4.15, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CNCc1cc(OC)cc2c1CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIKey: DVPICGLUATZNJY-ZDUSSCGKSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.46, ALogP 3.74, HBA 7, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(F)cc2)cs1)NO
InChIKey: WHYMVHYKZLPKDX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: UBQWVEUDKOZHOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 529.61, ALogP 6.84, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): CC[C@@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccccc3C(=O)O)o2)c1
InChIKey: UGRIUHCUHWYNRY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): Cc1ccc(O)c(C)c1-n1nc(-c2nccs2)c(C(N)=O)c1N
InChIKey: YZQLQMGFDQFKIW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.39, ALogP 2, HBA 7, HBD 3, PSA 120.05, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(N)=O
InChIKey: XTMHLYCSVWNVRF-YTVONRCUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1272.54
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: YFHJPNLKSOVNLV-JEFRHGLUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1155.37
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O
InChIKey: OYYOFFKNVLWIQU-PDQYLBCOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 444.61, ALogP 6.16, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3c(C)nn(C)c3C)cc(C)n2)n1
InChIKey: QILTVCGYAADBRR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.41, ALogP 3.49, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1cc(Cl)ccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: WYUPINCEXMTDSH-QCCORQSASA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 606.58, ALogP 5.53, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCCC4)nc3C)oc12
InChIKey: GOTPNUKHKUYEGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 569.68, ALogP 7.93, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CN(C)CCSSCCNC(=O)C1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIKey: AHTLZLMZYZBDHQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 488.12, ALogP 3.8, HBA 6, HBD 1, PSA 61.88, QED 0.38
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(CC(F)(F)F)C32CCOCC2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: FOCPUPYZQLPPML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 568.56, ALogP 3.66, HBA 10, HBD 2, PSA 133.31, QED 0.36
Compound (SMILES): NC(=O)c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1cccs1
InChIKey: MTQZEUZRQKFUQM-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface CD73 in human MDA-MB-231 cells incubated for 90 mins in presence of AMP by Green Malachite Phosphate assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 358.38, ALogP 0.34, HBA 7, HBD 4, PSA 146.62, QED 0.5
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: BRCQOCHONWMOBG-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 570.87, ALogP 7.91, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccn2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IDERTUMDSDJJFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.42, ALogP 2.65, HBA 6, HBD 3, PSA 109.14, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: MSAMBFGEMQBMPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1010.16
Compound (SMILES): Cc1cc(Oc2ncn(C)n2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: ZWZWUEQIXSOLCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.37, ALogP 2.33, HBA 8, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2ncnn2cn1
InChIKey: GXGAUJUPMXPSDV-TYOLEZHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.59, ALogP 4.5, HBA 10, HBD 2, PSA 122.46, QED 0.3
Compound (SMILES): CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: BOSOXUNPSIBVDM-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 12250 nM (pChEMBL 4.909999847412109)
Descriptors: MW 526.42, ALogP 7.8, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)[C@H]3O[C@@H](n4cc(C#Cc5cncnc5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: FZDIXMFZOFAVRI-NBCVKUGOSA-N
Target: mRNA cap guanine-N(7) methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O43148
Assay: Inhibition of human RNMT
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 539.51, ALogP 0.88, HBA 12, HBD 4, PSA 191.51, QED 0.19
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1ccccc1F
InChIKey: BWQQFFICBZUNNA-FHARWVMTSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human Gal-fused LXRbeta expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 440.64, ALogP 6.31, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): Nc1nc[nH]c(=O)c1NC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: OUMOQELZARCDHX-JTQLQIEISA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 418.37, ALogP 0.04, HBA 7, HBD 7, PSA 216.6, QED 0.31
Compound (SMILES): CCCNCCCN.Cl.Cl
InChIKey: LIYIIEWSMNLJSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 116.21, ALogP 0.33, HBA 2, HBD 2, PSA 38.05, QED 0.51
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
InChIKey: UNVXSOWQTLTJLV-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 361.37, ALogP 3.45, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): O=C1C=CC(=O)N1CCc1c[nH]c2ccccc12
InChIKey: JKNRBJLJUMPNSO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 240.26, ALogP 1.64, HBA 2, HBD 1, PSA 53.17, QED 0.83
Compound (SMILES): O=C1CCC(c2cccc3cn[nH]c23)C(=O)N1
InChIKey: BTIQEFSRHZVUSF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): CCCS(=O)(=O)NCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: QPTFNSJRAXSRLU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 601.13, ALogP 2.95, HBA 9, HBD 4, PSA 148.66, QED 0.26
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(N4CCN(C(=O)CCCCCCCCNC(=O)c5ccc(O[C@H]6CC[C@H](NC(=O)Nc7ccc(OC(F)(F)F)cc7)CC6)cc5)CC4)cc3C2=O)C(=O)N1
InChIKey: JYXZGYMHTGMDJX-LFHXKVDGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 917.98, ALogP 6.31, HBA 10, HBD 4, PSA 195.79, QED 0.09
Compound (SMILES): CCOc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: FJZKDFOFWXPQFW-JQFXNRFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 605.71, ALogP 6.26, HBA 7, HBD 2, PSA 103.41, QED 0.21
Compound (SMILES): C/C=C1/C[N+]2(C)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccc(Br)cc14.[Br-]
InChIKey: ZJOIKQRZZPQROW-HCMRMNMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.34, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: KDKFOWLSJKGLLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cc(F)cc2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: MWZZGDZVKMSSDE-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 620.63, ALogP 4.77, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Br)cc2)nc(NC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIKey: GIQDTNIQQOOGLS-CMPUJJQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 31220 nM (pChEMBL 4.510000228881836)
Descriptors: MW 745.61, ALogP 3.95, HBA 13, HBD 2, PSA 173.5, QED 0.17
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: QUPHPZFADGYXCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 636.71, ALogP 7.39, HBA 7, HBD 4, PSA 132.47, QED 0.12
Compound (SMILES): CCOc1cccc(-c2cccc(Cl)c2)c1S(=O)(=O)NC(=O)c1cc2c(C)cc(OC)cc2o1
InChIKey: UPPZGKACNKRTFH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 499.97, ALogP 5.59, HBA 6, HBD 1, PSA 94.84, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CNC4C=CC=CC34)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C2=O)C(C)C)cc1)C(C)C
InChIKey: ZIEHADGVVHAHHL-RIKQZRAFSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 in human MDA-MB-231 cells assessed as inhibition by radioligand displacement assay
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2953.59
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CCC5(CNC5)C4)n3)n2c1
InChIKey: YEZSPJXJBLNYQO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.42, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.73
Compound (SMILES): C#CCN(C)Cc1cccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: MSVQTIIZYCTYDA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4me2 as substrate incubated for 30 min by Amplex Red/horseradish peroxidase (AR/HRP) assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 366.46, ALogP 3.56, HBA 4, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): CS1(=O)=N[Se]c2cccc(Cl)c21
InChIKey: NTWKNHCUMGMHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 266.61
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: UUGALWJSNBNHCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.57, ALogP 1.46, HBA 7, HBD 3, PSA 126.53, QED 0.47
Compound (SMILES): Cc1cc(C)c(-c2ccc(NC(C)C)nn2)c(O)c1
InChIKey: GJEGSAVRVPUKEQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP-1 cells assessed as reduction in pam3CSK4 induced TNFalpha secretion incubated for 3 hrs by HTRF method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.34, ALogP 3.29, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(-c4ccccc4)nn3)ccc2O)cc1
InChIKey: AZLGXVPIUFTROL-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.43, ALogP 4.54, HBA 6, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CNS(=O)(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: MYWACJIGTNOHAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.76, ALogP 4.9, HBA 9, HBD 3, PSA 140.47, QED 0.23
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: MEFDDENEEVLEBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: AQULSVMQCMBJRL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) assessed as reduction in midazolam metabolism
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 560.67, ALogP 4.96, HBA 6, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: DQYGQKHUIJMPOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 349.5, ALogP 3.69, HBA 5, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CC(C)(CO)Nc1ccc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1
InChIKey: CQVAPTJICFLJMU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 508.64, ALogP 4.12, HBA 6, HBD 3, PSA 111.63, QED 0.36
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)CC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ZJASUSZPQHCLNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 926.14, ALogP 4.34, HBA 13, HBD 2, PSA 188.82, QED 0.17