lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2cccc3ncccc23)ccc2nc[nH]c(=O)c12
InChIKey: UUGUFBFLQOTDIV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 287.32, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CC4CCCC4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: JTOYXPMIKZEAFU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 544.66, ALogP 5.54, HBA 8, HBD 5, PSA 149.85, QED 0.08
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: GFQRDMPFWSIQCE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.38, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCCCC(=O)O)c(F)c3)c2)C1
InChIKey: MMQDCCLEIMUQJI-SHTZXODSSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.43, ALogP 5.49, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): Cc1cc(OCCCCO[N+](=O)[O-])cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: VMCIAAWYJHSJFW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium levels measured for 90 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.52, ALogP 5.52, HBA 7, HBD 1, PSA 117.36, QED 0.17
Compound (SMILES): COC(=O)c1cccc2oc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)nc12
InChIKey: JAEYJNQEBSWRQT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.65, ALogP 7.15, HBA 6, HBD 1, PSA 81.43, QED 0.18
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC
InChIKey: QDXJQZJQJKTBLI-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 0, PSA 86.05, QED 0.4
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): CCN(Cc1ccco1)c1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12
InChIKey: HRFISTABWCIKSP-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.85, ALogP 5.79, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CN1CCC(c2nnc(Nc3ccc(Cl)cc3)o2)CC1
InChIKey: SLPBUPYDFVECFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 292.77, ALogP 3.28, HBA 5, HBD 1, PSA 54.19, QED 0.94
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCSC[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
InChIKey: BJWYSGFBMFHXMA-ZDAHPACKSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.8, ALogP 7.12, HBA 5, HBD 3, PSA 84.58, QED 0.12
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4nnn[nH]4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: PCYVYDIUKWCZKD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 471.01, ALogP 6.27, HBA 5, HBD 1, PSA 72.28, QED 0.3
Compound (SMILES): COc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: UVZUIESPIIIPQW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 269.3, ALogP 3.31, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): COc1c(OC)c2oc(=O)c3cc4c(c5oc(=O)c(c1OC)c2c53)OCO4
InChIKey: QQLURXJDJDJYQV-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.29, ALogP 2.24, HBA 9, HBD 0, PSA 106.57, QED 0.4
Compound (SMILES): CO[C@H]1C[C@H](Oc2ccc([N+](=O)[O-])c(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2)C1
InChIKey: KCDRUBBNNJVSHE-SHTZXODSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 29350 nM (pChEMBL 4.53000020980835)
Descriptors: MW 437.4, ALogP 4.34, HBA 6, HBD 1, PSA 108.13, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: NKIPUROXQQAGAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 444.49, ALogP 3.6, HBA 6, HBD 1, PSA 97.99, QED 0.56
Compound (SMILES): O=C(Nc1ccnnc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: CLIGZGJMVLQWDG-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 2.31, HBA 4, HBD 2, PSA 77.15, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(N)=O
InChIKey: OOCSVLHOTKHEFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.55, ALogP 6.51, HBA 1, HBD 1, PSA 43.09, QED 0.29
Compound (SMILES): CNc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: CXFZABYZQCUWPA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 268.32, ALogP 3.34, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2cccc(C)c2)cc1
InChIKey: ICYPBWIWYWPPNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 32160 nM (pChEMBL 4.489999771118164)
Descriptors: MW 572.62, ALogP 6.76, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): Cc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: XBUOPRIADANPSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 278.32, ALogP 2.9, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: WPZBJEFZMBWZJS-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.699 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.54, ALogP 4.07, HBA 4, HBD 3, PSA 70.59, QED 0.41
Compound (SMILES): COC[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: ZSHAFMZQRLNZGM-RYUDHWBXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 74.86 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.17
Compound (SMILES): Clc1ccc(Cc2noc(CCN3CCCCC3)n2)cc1
InChIKey: STSUBJWQKKSZQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from histamine H3 receptor in rat brain membranes
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.81, ALogP 3.34, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3cc(C#N)ccn3)CC2)cc1
InChIKey: SLQVVLQNUARGFA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.45, ALogP 2.23, HBA 6, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): CC(C)Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: XWHPCQZVPAVUOO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.34, ALogP 5, HBA 3, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1
InChIKey: CJNDRZLXZRMXDG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 476.49, ALogP 2.36, HBA 9, HBD 3, PSA 138.8, QED 0.47
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: PQCJGLQDIOZNSL-FBKXZERKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 523.63, ALogP 2.24, HBA 6, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: IHEZCWZVYIBFRC-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 558.71, ALogP 3.32, HBA 10, HBD 1, PSA 120.7, QED 0.4
Compound (SMILES): COc1ccc(N(c2ncnc3occ(C)c23)C(C)C)cc1
InChIKey: WXUQFXPVDDHAIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 297.36, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AOWBRNQOUCDADD-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C(C)C)nc3n2)cc1CO
InChIKey: OYHFLRHRRAMMKF-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 3.54, HBA 7, HBD 1, PSA 80.6, QED 0.69
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1
InChIKey: FJKQIIDZZAPLQB-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.32, ALogP 5.3, HBA 4, HBD 0, PSA 50.52, QED 0.47
Compound (SMILES): COc1ccc(Nc2c(NC(C)(C)CCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: FCMUFMAAHVAHHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 375.43, ALogP 2.29, HBA 7, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3c(C(=O)O)cccc3n2Cc2ccccc2Cl)cc1
InChIKey: KAQQCGVBQQUOID-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.98, ALogP 6.79, HBA 3, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: UJZHHEDOCQGTDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.54, ALogP 4.75, HBA 8, HBD 2, PSA 120.3, QED 0.35
Compound (SMILES): CCOc1cccc2c(=O)c3c(oc12)CCN(/C(=C/C(=O)OC)C(=O)OC)C3
InChIKey: PXFJLZASHUNCAM-GXDHUFHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.39, ALogP 1.78, HBA 8, HBD 0, PSA 95.28, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(NCCN(C)C)cccc12)C1CC1
InChIKey: XUJGCBLGYSWGGN-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.97, ALogP 5.35, HBA 6, HBD 3, PSA 65.11, QED 0.41
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C(C)C)nnc2C(F)(F)F)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIKey: PLEJLQMOVWMYKB-LRSLUSHPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 587.7, ALogP 7.03, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)cc1
InChIKey: VPQIROJQPBHBJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 613.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.34, ALogP 1.42, HBA 6, HBD 2, PSA 128.17, QED 0.72
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(OC)c1N
InChIKey: GEKLHHGNJXUYBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6 mins followed by capsaicin addition by Fluo-4 dye based FLIPR assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.53, ALogP 4.36, HBA 6, HBD 2, PSA 89.71, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN6CCCC6)cc5)c4c3c2)cn1
InChIKey: KKQVVSLEPYUYBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length human N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 494.55, ALogP 4.84, HBA 7, HBD 1, PSA 89.6, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(CSCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: SAEUHSXLKFQOQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA2 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.48, ALogP 2.94, HBA 5, HBD 1, PSA 86.46, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccc(Cl)cc2)cc1
InChIKey: SCMJXESWOQALRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 554.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 364.81, ALogP 1.73, HBA 6, HBD 2, PSA 111.1, QED 0.73
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: DHIJSADTEIPYLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 33120 nM (pChEMBL 4.480000019073486)
Descriptors: MW 647.9, ALogP 8.1, HBA 8, HBD 1, PSA 103.79, QED 0.17
Compound (SMILES): Cc1cc2c(s1)CN(c1cc(C)c(NC(=O)CC(C)(C)C)c(C)c1)CC2
InChIKey: DZFGKYDXYVBUQX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.56, ALogP 5.61, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccc(F)cc5)nn34)ccnc2c1
InChIKey: JPGXGHXTVXRGDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.43, ALogP 4.13, HBA 8, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): CCC(CC)c1ccc2ncccc2c1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: VHXURXODCBUDPF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.37, ALogP 5.7, HBA 3, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GIEBNRHNCGVTEW-ABNCNUFESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Euphorium-labelled QAQQKSLLQQLLTE peptide recruitment after 1.5 hrs by time-resolved fluorescence assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1096.42
Compound (SMILES): COc1ccc(CC2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
InChIKey: URECYWIYYDBGTB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 433.26, ALogP 2.91, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@H]3C[C@@H](c4ccoc4)CC(=O)[C@@H]3CC[C@]21C
InChIKey: AOAXCCIPITYJEM-LLEPBLAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as induction of beta-arrestin-2 recruitment by enzyme fragment complementation assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.47, ALogP 3.07, HBA 7, HBD 0, PSA 99.88, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccn2)cc1)[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: WWACFNGAFOBLGI-KESTWPANSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 461.51, ALogP 5.36, HBA 5, HBD 1, PSA 71.95, QED 0.55
Compound (SMILES): Cc1sc(-c2cnccn2)nc1OCCCN1CCCCC1
InChIKey: OFTVTUKYOXCPIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.45, ALogP 3.16, HBA 6, HBD 0, PSA 51.14, QED 0.77
Compound (SMILES): N[C@@H](CCn1cc(-c2ccncc2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: WKHKVNIKWXCMHW-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.34, ALogP 2.72, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: FYWOGSJQPYYLGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: KAGNBDUHBIQVBQ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.87, ALogP 3.85, HBA 2, HBD 2, PSA 51.37, QED 0.74
Compound (SMILES): CCOc1cccc2c(=O)c3c(oc12)CCN(C)C3
InChIKey: QXAVGNGEIDPLJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.3, ALogP 2.18, HBA 4, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCNC3=C4C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: GAKXGNSPLDCQIF-DOFJNMHWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human MCF-7 cells after 24 hrs by immunoblotting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1145.36
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: SSJGHMNQFWOCAK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 3.63, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)NCCc2ccc(O)cc2)cc1
InChIKey: KPRPEUSNRKOIDZ-KRWDZBQOSA-N
Target: 14-3-3 protein sigma (SINGLE PROTEIN), Homo sapiens
UniProt: P31947
Assay: Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 506.41, ALogP 1.02, HBA 7, HBD 6, PSA 223.05, QED 0.11
Compound (SMILES): Cn1cnc2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: BQKNSEWXHADRBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.59, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): O=C(CNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc(Cl)cc1
InChIKey: UXNDJPJQFSQHBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using H-Gly-Pro-AMC as substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 94.82 nM (pChEMBL 7.019999980926514)
Descriptors: MW 435.93, ALogP 2.5, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2=CCOCC2)s1
InChIKey: VYCGYZCEQZLXNE-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 497.71, ALogP 4.84, HBA 7, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4cccc(C(=O)O)c4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: ZTBZXJFKMIDBIN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 523.08, ALogP 8.45, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccncc2o1
InChIKey: XDYXDEXDHXIILT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.6, ALogP 6.76, HBA 5, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AQHKWALTXQHZKK-GLDUGTPFSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 618.86, ALogP 8.03, HBA 5, HBD 3, PSA 104.06, QED 0.18
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: RCDRDYPOCIKTST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.57, ALogP 8.5, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)CC2)nc1
InChIKey: GGRKZFQCAAKWBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.62, ALogP 5.55, HBA 5, HBD 1, PSA 86.09, QED 0.38
Compound (SMILES): C[Si](O)(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: SYOJIQXYKCJISC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 281.43
Compound (SMILES): Cc1nc(-c2ncccn2)ncc1C(=O)Nn1ccc2c(C(F)(F)F)cccc21
InChIKey: IHOVSSYBXGZNLW-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.35, ALogP 3.6, HBA 6, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JGTNOTDHRYCLCZ-UCVHAVGFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at full length recombinant human ERbeta expressed in baculovirus expression system assessed as inhibition of estradiol-induced Euphorium-labelled QAQQKSLLQQLLTE peptide recruitment after 1.5 hrs by time-resolved fluorescence assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1114.46
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1
InChIKey: FXZCBPORQDEBAL-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.33, ALogP 4.48, HBA 4, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCCSCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: BYPVHPLICTVSGJ-RDQNCKLBSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.78, ALogP 7.15, HBA 5, HBD 3, PSA 78.79, QED 0.11
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc3c(c(-c4cc(F)c(OCCCC(=O)O)c(F)c4)c2)OCO3)C1
InChIKey: FSHCGBQQXWCCFE-HDJSIYSDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.41, ALogP 4.16, HBA 6, HBD 1, PSA 83.45, QED 0.59
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(Cl)c(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
InChIKey: GMHHKAPVIOBKKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.92, ALogP 6.28, HBA 6, HBD 1, PSA 82.51, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)cc2)cc1
InChIKey: RCJPQQWLPYZWGV-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 680.18, ALogP 6.74, HBA 8, HBD 2, PSA 153.94, QED 0.13
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3cccc(F)c3)n2)cc1
InChIKey: TVESOFRCVUZDMN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.42, ALogP 5.19, HBA 3, HBD 1, PSA 79.77, QED 0.52
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2c(F)cc(F)cc2F)cc(C(F)(F)F)c1
InChIKey: BRMNRRQMHGBNPG-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.86, ALogP 5.67, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: UXHRTTKURFWXBR-YEFFYANISA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1108.45
Compound (SMILES): COc1ccn2c3c(c(C(=O)O)c2c1)C(=O)c1cccnc1C3=O
InChIKey: VAJXVDXEVNZPBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.28, ALogP 1.82, HBA 6, HBD 1, PSA 97.97, QED 0.6
Compound (SMILES): COc1ccc(Nc2c(NC(C)CCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: JRJNEDFNXCFUOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 361.4, ALogP 1.9, HBA 7, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCOC[C@H]2CN(C)CCO2)cc1
InChIKey: KZJMJSQFHGDUHO-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 514.69, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.39
Compound (SMILES): CCCCCCC(=O)CC(O)CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: FQDLHDDTIWHARD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.63, ALogP 5.43, HBA 5, HBD 3, PSA 95.86, QED 0.24
Compound (SMILES): Clc1ccccc1C[n+]1ccc(Cn2c3ccccc3c3ccccc32)cc1.[Cl-]
InChIKey: PUQIGCDQXLMYRM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: OIAKINSMUJYPLN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 3.67, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1)OC(=O)Cc1ccccc1
InChIKey: UPGMZQZKUFOBIP-VGZWYPQQSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PXZSXUQYLQLNKJ-PEWBXTNBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of FAM-LTERHKILHRLLQEGSPSD from ERbeta (unknown origin) (260 to 502 residues) expressed in Escherichia coli rosetta (DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1449.8
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc21
InChIKey: PQSCSCGMYGPDIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.58, ALogP 5.41, HBA 1, HBD 1, PSA 29.9, QED 0.19
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XFPZHYCCGGCMPM-JFERZGRSSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 923.93, ALogP -6.15, HBA 16, HBD 14, PSA 445.32, QED 0.07
Compound (SMILES): CCc1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UJMXYQQZHKHKJK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 4.7, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(C3=CCOCC3)cccc12)C1CC1
InChIKey: GMCBYXNSNFRUNR-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.93, ALogP 6.18, HBA 5, HBD 2, PSA 59.07, QED 0.48
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCS(=O)(=O)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: CYWVYKFFAMJPQW-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 541.67, ALogP 2.21, HBA 9, HBD 3, PSA 135.3, QED 0.41
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(O)cc3)C2)nc1
InChIKey: GWEZTMRSBKWZRQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.4, ALogP 1.53, HBA 6, HBD 2, PSA 106.32, QED 0.87
Compound (SMILES): Cc1cc(N2CCCCc3cc(Cl)ccc32)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: IFDYNXGKQRLIFY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.98, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-n1c(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: JYINUFORGPUKHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 542.58, ALogP 5.13, HBA 9, HBD 1, PSA 117.4, QED 0.33