lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: AUTDHWCISXZICV-LFBFJMOVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 577.12, ALogP 3.26, HBA 6, HBD 4, PSA 142.7, QED 0.27
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3cccnc3)C[C@H]12
InChIKey: HYSGNQCRZJJWHT-SJLPKXTDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: MAJNKVNATLBRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 218.27, ALogP 2.9, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): Oc1ccc(CCNc2ncnc3[nH]ccc23)cc1
InChIKey: RWXJWYVCXZGEIO-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 254.29, ALogP 2.32, HBA 4, HBD 3, PSA 73.83, QED 0.67
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(C3CC3)c2C1=O)C(F)(F)F
InChIKey: WSJCNPACYZHXMD-BUXKBTBVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.54, ALogP 3.26, HBA 7, HBD 3, PSA 125.85, QED 0.43
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(C(F)(F)F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: JRTNIOYDSUJHJL-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 390.34, ALogP 4.1, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CC2
InChIKey: ATRNVMWUTDSCIE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 102.25 nM (pChEMBL 6.989999771118164)
Descriptors: MW 523.37, ALogP 7.09, HBA 6, HBD 1, PSA 94.68, QED 0.29
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccccc21.[I-]
InChIKey: NOMSDKQTHSEFJL-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) fibrils
Measurement: Kd = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 413.54, ALogP 7.3, HBA 1, HBD 0, PSA 7.12, QED 0.27
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)c(OCCCN2CCCC2)c1
InChIKey: LKVJDKFXIKYIFN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.69, ALogP 4.94, HBA 7, HBD 0, PSA 45.48, QED 0.39
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C2CC2)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: JMRINSCLOIBZBD-DFBJGRDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.58, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: MCDGNYQOWDNEJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 575.61, ALogP 6.75, HBA 7, HBD 2, PSA 94.06, QED 0.21
Compound (SMILES): CNC(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C(C)C)c4)ccnc3[nH]2)CC1
InChIKey: GZXWMFLENSULBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 83.02, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: WEIRCDKFVPMUIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.38, ALogP 5.12, HBA 5, HBD 2, PSA 111.38, QED 0.39
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2)c(OCCCN2CCOCC2)c1
InChIKey: DZVNETVIQMOJHU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 551.69, ALogP 4.17, HBA 9, HBD 0, PSA 81.01, QED 0.39
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: ZFIBVHZJASLGSX-VEYUFSJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.75, ALogP 0.42, HBA 6, HBD 7, PSA 209.52, QED 0.09
Compound (SMILES): CCCCc1sc(C2CCN(CCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WLGCBMGNOBTBFC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 595.21, ALogP 9.37, HBA 5, HBD 1, PSA 64.94, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: ZECGOWQXESMVBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.49, ALogP 3.56, HBA 7, HBD 4, PSA 93.79, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: UFVHIVWQXOUUIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 418.37, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: ZKAYFAFUDUCUJH-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.35, ALogP 6.05, HBA 5, HBD 2, PSA 71.17, QED 0.4
Compound (SMILES): NC(=O)Nc1ccc(-c2c[nH]c3cc(F)ccc23)cc1
InChIKey: VMCVPGBEQXZGBX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 269.28, ALogP 3.46, HBA 1, HBD 3, PSA 70.91, QED 0.65
Compound (SMILES): O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
InChIKey: HLHNFJNSQZZUNW-MAEOIBBWSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.51, ALogP 3.98, HBA 3, HBD 4, PSA 85.6, QED 0.39
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC(N2CC3CCC(C2)N3)CC1
InChIKey: MAGXARAYNFDGCT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.61, ALogP 2.95, HBA 6, HBD 2, PSA 69.73, QED 0.51
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: SJWJGLIJTRUXIZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.38, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=P(O)(O)c1nc2cc(Cl)c(Cl)cc2nc1P(=O)(O)O
InChIKey: BHYCREODMJPRFJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant N-terminal his6-tagged MMP-1 expressed in HEK293 cells by microplate reader analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 359, ALogP 0.54, HBA 4, HBD 4, PSA 140.84, QED 0.57
Compound (SMILES): Cc1cc(NC(C)c2ccc(F)cc2)n2ncc(-c3ccccn3)c2n1
InChIKey: KDLJLCJWRSXODQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 347.4, ALogP 4.41, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: VSLIKMFSUZUUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: SPUJYBVQBRVTFJ-LIIDCPKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from DOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 565.67, ALogP 2.51, HBA 4, HBD 4, PSA 123.4, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UEGBJJMDFDQDAV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 464.5, ALogP 5.32, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC2CCC(C1)N2c1ncnc2c1[C@H](C)CC(=O)N2)c1ccc(Cl)cc1
InChIKey: SNLWDLYTQZSZKP-XZSMBWTPSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 497.04, ALogP 3.54, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC1=O
InChIKey: CHQLJCSENLHOPW-ZQZJLAJUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1319.63
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-WLNBBENOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cell membrane assessed as inhibition of [14C]AMG uptake
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Br
InChIKey: LKAXCAHAHFRBGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.67, ALogP 4.82, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc4cnccc43)[C@H](C)C2)cn1
InChIKey: JKXDGMZWBPPROG-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)C(=O)CCC3)cc1
InChIKey: XFZFBSGGOVFDAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 277.32, ALogP 3.66, HBA 3, HBD 0, PSA 50.09, QED 0.86
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnc(C)s3)c2)c(C)n1
InChIKey: JGHJSVPEMJVPKE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 441.51, ALogP 4.08, HBA 8, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCn3cnnn3)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: QNPBHQRYKUZEON-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 preincubated with compound for 10 mins followed by enzyme addition and measured after 30 mins by PC/DOC assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.5, ALogP 3.2, HBA 8, HBD 1, PSA 117.4, QED 0.28
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DZVWJVDDMNYSPR-LMHASDJUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R transfected in HEK293 cells co-transfected with GScAMP22F assessed as decrease in alpha-MSH induced cAMP level in presence of 30 nM alpha-MSH by split luciferase cAMP sensor dynamic assay
Measurement: IC50 = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1220.45
Compound (SMILES): CC(CO)NC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: MPLJWMKGKODGLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 285.31, ALogP 0.58, HBA 6, HBD 3, PSA 105.54, QED 0.65
Compound (SMILES): COc1cc(C2CC(c3ccc(O)cc3)=NN2C(N)=S)ccc1N(C)C
InChIKey: LHJNHIKNSZYEFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 41.31 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.48, ALogP 2.86, HBA 5, HBD 2, PSA 74.32, QED 0.81
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: AORZPRLVKUMTOJ-XGDNGBMYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 873.97, ALogP 4.17, HBA 15, HBD 3, PSA 223.18, QED 0.17
Compound (SMILES): OCCN1CCN(c2ccc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)cc2C(F)(F)F)CC1
InChIKey: QENSSRBZZIISAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.63, ALogP 5.18, HBA 9, HBD 2, PSA 87.91, QED 0.36
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LDZZSYBRKFPWJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 432.48, ALogP 4.58, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: ITANMUHQSHOARC-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 425.45, ALogP 4.75, HBA 5, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12
InChIKey: GSJSESJVCUOSQX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK L1196M mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 500.97, ALogP 4.57, HBA 8, HBD 4, PSA 138.1, QED 0.27
Compound (SMILES): Cc1[nH]nc(-c2ccnc(N3CCOCC3)c2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: KDJOKPCNVMCTCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.57, ALogP 3.6, HBA 6, HBD 2, PSA 114.2, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIKey: BSVRVRYBQFKTMV-KFWWJZLASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (100 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 100 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.51, ALogP 1.83, HBA 8, HBD 2, PSA 95.09, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IGXJSHGTLSAEAI-CFHSFYIRSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1983.62
Compound (SMILES): CN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: DKTAHEYMYOLAPD-PGMHBOJBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 387.42, ALogP 0.24, HBA 6, HBD 3, PSA 133.96, QED 0.63
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCC5)CC2)n1C
InChIKey: YLXGAIYNRGPZSR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.52, ALogP 2.77, HBA 5, HBD 1, PSA 57.16, QED 0.75
Compound (SMILES): CCN(Cc1cc2ccn(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: LNDUXRDICWROFR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 4.14, HBA 5, HBD 0, PSA 49.03, QED 0.67
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(OC)c1
InChIKey: JCFNMENLPUKQPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 474.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.58
Compound (SMILES): C(=C/c1ccc(OCC[N+]23CCC(CC2)CC3)cc1)\c1ccccc1.[I-]
InChIKey: CHCUKAGJWTVKND-UHDJGPCESA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 334.48, ALogP 4.87, HBA 1, HBD 0, PSA 9.23, QED 0.54
Compound (SMILES): Nc1ncc(-c2cc(N3CCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: TZFXOFYWNLCGEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 411.34, ALogP 1.33, HBA 9, HBD 1, PSA 119.59, QED 0.8
Compound (SMILES): NC(=O)c1ccc(COc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)cc1
InChIKey: IQDRXCXNISQMPH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 42130 nM (pChEMBL 4.380000114440918)
Descriptors: MW 386.41, ALogP 2.8, HBA 5, HBD 2, PSA 113.23, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC(=O)NC(CO)CO
InChIKey: BFWHTLSVKCBXCS-ANZJIFDASA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.63, ALogP -1.55, HBA 9, HBD 8, PSA 216.1, QED 0.12
Compound (SMILES): CC(C)CCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)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](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: OSLPUVDYWWHNQL-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3387.03
Compound (SMILES): Cc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PYNRTYJUAIYHTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 338.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 510.64, ALogP 5.91, HBA 6, HBD 4, PSA 122.03, QED 0.29
Compound (SMILES): O=C1O[C@@](c2ccsc2)(c2cccc(Nc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: QPBCHTHNMVCMPG-HHHXNRCGSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 524.04, ALogP 8.04, HBA 6, HBD 2, PSA 58.56, QED 0.25
Compound (SMILES): Fc1ccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)cc1F
InChIKey: NSDQUPBFUFYPDR-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
InChIKey: JAZJGEUAGPSTRV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 573.71, ALogP 6.74, HBA 7, HBD 0, PSA 94.24, QED 0.29
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1F
InChIKey: BQRIURQDOHAMKN-SNVBAGLBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 340.34, ALogP 3.57, HBA 5, HBD 2, PSA 70.9, QED 0.6
Compound (SMILES): [2H]C1([2H])N(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)C([2H])([2H])C([2H])([2H])N(c2ncnc3c2[C@H](C)CC(=O)N3)C1([2H])[2H]
InChIKey: MTIVHEGAZSBQQQ-YOLYSNTFSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: VGAIZXCXOWVPIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.52, ALogP 5.06, HBA 4, HBD 3, PSA 90.97, QED 0.29
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCC(=O)NO)cc2)cc(OC)c1
InChIKey: BKAQLWBLTMZOOO-CMDGGOBGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant GST tagged STAT3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 33.61 nM (pChEMBL 7.46999979019165)
Descriptors: MW 399.49, ALogP 4.71, HBA 5, HBD 2, PSA 77.02, QED 0.23
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)O[C@@H]4COC[C@@H]43)n2)c(C(F)(F)F)n1
InChIKey: BPIKMMDBFJECAI-NWDGAFQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.38, ALogP 1.1, HBA 10, HBD 1, PSA 128.82, QED 0.72
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-ARFHVFGLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): Cc1cccc([C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC2=O)c1
InChIKey: DPUGUUOFLQDLKX-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of Wistar rat brain membrane MOP
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIKey: SAVNTVHVERKVOD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 333.4, ALogP 2.15, HBA 4, HBD 3, PSA 96.79, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DEQKVKYLBNOPEL-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3281.68
Compound (SMILES): Cc1ccncc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: AZHMMIOXUKLKJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as substrate in presence of NAD+ measured after 10 mins by HPLC method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: CTQUTJOTERTLRK-NWLMBUBQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-KWRBWPEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: OHPZSCSFNDIFCZ-NCPANSIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: IJRXMMBTHMVWAY-ALZPNJOUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): CC(CO)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: YLLRSKUVSVDEEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.41, ALogP 1.07, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N(CC1CC1)C2
InChIKey: HYZJEDZJBWGLFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.49, ALogP 2.54, HBA 6, HBD 2, PSA 105.62, QED 0.66
Compound (SMILES): CCN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: IDUYSMYOIJRUIZ-XLNRJJMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 401.45, ALogP 0.63, HBA 6, HBD 3, PSA 133.96, QED 0.61
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(c5cccs5)CC4)cc3)n2)cc1
InChIKey: YDUZCQDRFRMVDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.62, ALogP 5.59, HBA 7, HBD 2, PSA 93.94, QED 0.33
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: QCWUMKHBORIBNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 433.49, ALogP 3.81, HBA 5, HBD 2, PSA 111.38, QED 0.5
Compound (SMILES): CCN(C)CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: DPBHELMHVHQEEY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC incubated for 3 hrs by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.71, ALogP 3.51, HBA 8, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: RAFISFVOOKCYLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.43, ALogP 4.75, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: TZTRUHFXPVXWRD-QTQZEZTPSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Inhibition of recombinant C-terminal His-tagged human full length UAE1 expressed in Escherichia coli BL21 (lambdaDE3) assessed as reduction in transfer of Ub to UBE2C enzyme
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.52, ALogP -0.64, HBA 10, HBD 5, PSA 187.84, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VESYDOZDDMFQMJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent peptide Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorogenic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.59, ALogP 4.54, HBA 4, HBD 2, PSA 55.81, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: DHCBMKFDZJFQOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 307.76, ALogP 2.53, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccnc(C)c3)c2)c(C)n1
InChIKey: CANPTKDXQQAVKO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.48, ALogP 4.02, HBA 7, HBD 2, PSA 115.33, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1OC
InChIKey: IHSLLMMBKNFMBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): COc1cc2nc(SC(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: LKWKHNJGFYAHCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 554.65, ALogP 3.23, HBA 9, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): NCC1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: RIVHGLWVVDJGBM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: More specifically, the phosphatase reactions were performed at room temperature in 384-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat#3575) using a final reaction volume of 25 μL and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, 5 mM DTT. The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.5 nM of SHP2 was incubated with of 0.5 μM of peptide IRS1_pY1172(dPEG8)pY1222 (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) (SEQ ID NO:1). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat# D6567) was added to the reaction and incubated at 25° C. for 30 minutes. The reaction was then quenched by the addition of 5 μl of a 160 μM solution of bpV(Phen) (Enzo Life Sciences cat# ALX-270-204). The fluorescence signal was monitored using a microplate reader (Envision, Perki-Elmer) using excitation and emission wavelengths of 340 nm and 450 nm, respectively. The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.27, ALogP 3.21, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: KFKUKYQJSNEFAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 450.36, ALogP 3.87, HBA 5, HBD 1, PSA 69.31, QED 0.7
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(C(=O)O)coc2-1
InChIKey: XMRHFGJKGKOJAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.3, ALogP 2.9, HBA 5, HBD 1, PSA 101.65, QED 0.8
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c(F)c1
InChIKey: XXOVDEACMYYQHV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.41, ALogP 4.86, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cnc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: GBXRXXFHYLQEKQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: VRMQALIKUKOPIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 512.59, ALogP 3.16, HBA 7, HBD 2, PSA 124.15, QED 0.28