lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cncnc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: NIWPEAPECNFSCG-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): Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
InChIKey: IQFPTDKQZKIGSD-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.45, ALogP 2.53, HBA 5, HBD 1, PSA 86.09, QED 0.91
Compound (SMILES): Cc1cccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(Cl)cc2)c1
InChIKey: DLNFSPGVBVGLEQ-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 = 27620 nM (pChEMBL 4.559999942779541)
Descriptors: MW 593.04, ALogP 7.1, HBA 8, HBD 1, PSA 103.79, QED 0.19
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: RGIYWDBMCXOBNF-VWLOTQADSA-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 = 8.683 nM (pChEMBL 8.0600004196167)
Descriptors: MW 432.56, ALogP 4, HBA 4, HBD 3, PSA 70.59, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)sc1C(=O)N1CCOCC1
InChIKey: OIPZVNOEURHNRX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in CHO cell membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.59, ALogP 3.84, HBA 6, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2s1
InChIKey: NWLCERZZBFRHOW-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.57, ALogP 6.27, HBA 4, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1
InChIKey: GSMHJVPWJXMQRA-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 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 460.49, ALogP 2.66, HBA 8, HBD 3, PSA 129.57, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GXGBAGBZGRFOKT-DHMMOHEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 485.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 575.75, ALogP 6.86, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MKNLGRDWBBCEHS-JOCHJYFZSA-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 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1
InChIKey: FAWWPUVRWDMKRA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 437.65, ALogP 7.49, HBA 3, HBD 2, PSA 57.78, QED 0.24
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
InChIKey: ZQMURFSYVNUKJH-FNORWQNLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 441.53, ALogP 5.14, HBA 3, HBD 4, PSA 108.21, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(Cl)c(Cl)c1)=C(c1ccc(Cl)c(Cl)c1)C2=O
InChIKey: TUSCQXPQQBXGSN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 434.15, ALogP 7.76, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JPZKPTYPWSCQTN-LTFTTYLTSA-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 595.26, ALogP 9.61, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)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: NFTYPTBFCKBYEY-HUSPHVBNSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1086.44
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(OCC(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: RRTUZGYODFPODW-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477, ALogP 6.55, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(Cc4cn(C)nc4C)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: DSRSJMNLVHUVKX-GOSISDBHSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 554.68, ALogP 2.74, HBA 11, HBD 1, PSA 129.29, QED 0.33
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1
InChIKey: NNPFZEIZCRKSIS-BUHFOSPRSA-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 359.43, ALogP 4.54, HBA 4, HBD 0, PSA 50.52, QED 0.58
Compound (SMILES): Cn1nc(C(F)(F)F)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: APKCIUSODJJQDP-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.29, ALogP 3.61, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CC[N+](CCCCCCCCCCN1C(=O)c3ccccc3C1=O)=C2.[Br-]
InChIKey: YXNAYVXKEMHBPK-CLGQAGMDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 557.71, ALogP 5.27, HBA 5, HBD 1, PSA 79.08, QED 0.17
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIKey: OCBNTDJLTPZAAZ-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 528.55, ALogP 4.82, HBA 9, HBD 1, PSA 117.4, QED 0.35
Compound (SMILES): CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: ZHLFBWBIXCAZOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.82, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OCCN1CCCCC1
InChIKey: GGVWVFQAPCVDGZ-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 303.43, ALogP 3.38, HBA 5, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: SJTMLURACBBWQI-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse 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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.39, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O)cc2)cc1O.[K+]
InChIKey: SGFQOEWTJJFUEC-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 230.22, ALogP 2.46, HBA 3, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by radioligand binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIKey: ZHKXSTJFXIMBBI-DENIHFKCSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(C4=CCOCC4)nc3n2)cc1CO
InChIKey: PQSRXIWKDZAALQ-INIZCTEOSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.52, ALogP 3.22, HBA 8, HBD 1, PSA 89.83, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(Cl)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: XQZNFMQZYFJADZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 426.95, ALogP 5.27, HBA 6, HBD 1, PSA 59.51, QED 0.45
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)c3ccccc3)cc2)c1
InChIKey: YYVXCHYLHPVCKN-VWLOTQADSA-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 = 7.805 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.56, ALogP 3.15, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)c1ccc(Cl)cc1
InChIKey: SVFQABDCTYOIGR-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 354.82, ALogP 4.79, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cc2)n1
InChIKey: QNEDIFOFDSOSLY-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.55, ALogP 3.6, HBA 6, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1
InChIKey: VUJPSBAPAQNHCQ-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.24, ALogP 4.29, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FOVUVYKDWJUHPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 958.33, ALogP 9.34, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIKey: BDNZJNYDQIWAKS-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 1.33, HBA 7, HBD 2, PSA 127.09, QED 0.59
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-FQEVSTJZSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(C)cc1
InChIKey: LMNCDPRRPSWTCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 747.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 386.43, ALogP 2.07, HBA 7, HBD 1, PSA 117.17, QED 0.67
Compound (SMILES): Cc1sc(-c2cnccn2)nc1OCCN1CCCC1
InChIKey: GFHTZISGGUPEKE-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.39, ALogP 2.38, HBA 6, HBD 0, PSA 51.14, QED 0.85
Compound (SMILES): NCc1c(-c2ccc(Cl)cc2Cl)n(C[SH](=O)=O)c2ccccc12
InChIKey: QWZVVSQJZNQLAX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 232.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 369.27, ALogP 3.64, HBA 4, HBD 2, PSA 65.09, QED 0.69
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccc(C)cc3)S2)SC1(C)c1ccccc1
InChIKey: BIMVYPZHJYYEBT-AQTBWJFISA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 436.56, ALogP 4.29, HBA 6, HBD 1, PSA 74.13, QED 0.71
Compound (SMILES): Cc1cc(N2CCc3sc(C#N)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: WDMKOLGZNPFXNA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.55, ALogP 5.17, HBA 4, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2ccc(CC(=O)O)cc2)ccc1C(C)(C)C
InChIKey: IPLLBIUCVFYXHE-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.41, ALogP 3.87, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)cc(OC)c3)C(=O)c3ccc(-c4ccc(C)cc4)cc32)cc1
InChIKey: VRRLDVHFYFREJF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.55, ALogP 6.84, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): O=C(c1ccccc1)c1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: QMZMOCYORVJUNV-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 424.5, ALogP 4.75, HBA 3, HBD 2, PSA 68.44, QED 0.46
Compound (SMILES): Oc1cccc(Nc2nnnc3sc4c(c23)CCC4)c1
InChIKey: MMUHXSLRIFVTMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 52110 nM (pChEMBL 4.28000020980835)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: KRJLWDXXPHEJQA-DHUJRADRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 675.74, ALogP 3.13, HBA 11, HBD 3, PSA 180.6, QED 0.1
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2nc[nH]c(=O)c2c1
InChIKey: AWVMIBSJFWYLIQ-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 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 240.27, ALogP 1.93, HBA 3, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: DLPULUWGCFJTDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 550.49, ALogP 5.95, HBA 6, HBD 1, PSA 79.18, QED 0.34
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZAQIZGRHIGFWLO-ULDOEVFSSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 535.71, ALogP 4.13, HBA 7, HBD 3, PSA 116.84, QED 0.43
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)N2CCN(C)CC2)s1
InChIKey: MIBRUKZARMQRIE-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 = 296.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 513.76, ALogP 4.34, HBA 7, HBD 1, PSA 69.53, QED 0.6
Compound (SMILES): O=C(N[C@@H](c1cnc2ccccc2c1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: OQMUUPUIIMBEPA-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse 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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.44, ALogP 5.72, HBA 4, HBD 1, PSA 67.77, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: DKEZGAARLIUVKG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.47, ALogP 3.26, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): C=CS(=O)(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: WYXHSOWVCAAKGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 397.5, ALogP 3.77, HBA 3, HBD 2, PSA 96.26, QED 0.69
Compound (SMILES): N#Cc1nc(Nc2cccc(F)c2)nc(N2CCOCC2)n1
InChIKey: VAIIZXKEFCDOFC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.3, ALogP 1.46, HBA 7, HBD 1, PSA 86.96, QED 0.92
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCCCCCC(=O)O)c(F)c3)c2)C1
InChIKey: IOYMHJKXOJFOGV-QAQDUYKDSA-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 = 24040 nM (pChEMBL 4.619999885559082)
Descriptors: MW 484.49, ALogP 6.27, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): Cc1cc(OCCO[N+](=O)[O-])cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: PYQLIXRIEVGZDB-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 = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.46, ALogP 4.74, HBA 7, HBD 1, PSA 117.36, QED 0.22
Compound (SMILES): CC(C)N(C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)C(C)C
InChIKey: VQFHQZBZPPSKDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.95, ALogP 5.06, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCOCC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: ABJQAENUBLTFQM-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.61, ALogP 2.81, HBA 8, HBD 3, PSA 110.39, QED 0.46
Compound (SMILES): Fc1ccc(Nc2nc(NCC3CCCC3)c3ccccc3n2)cc1Cl
InChIKey: BNPYCWFJAZRUFZ-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 370.86, ALogP 5.77, HBA 4, HBD 2, PSA 49.84, QED 0.6
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccccc3Cl)S2)SC1(C)c1ccccc1
InChIKey: SXTDYUBQCGVXMM-ATVHPVEESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.98, ALogP 4.64, HBA 6, HBD 1, PSA 74.13, QED 0.67
Compound (SMILES): COc1cccc(C2=C(c3cccc(OC)c3)c3cc(C)ccc3C2=O)c1
InChIKey: BPCBTGGOHYVVEI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.42, ALogP 5.17, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1O
InChIKey: RZHFPNHLYZBUHQ-JYRVWZFOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured after 30 mins
Measurement: IC50 = 32080 nM (pChEMBL 4.489999771118164)
Descriptors: MW 281.27, ALogP 2.44, HBA 5, HBD 2, PSA 79.12, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cncs2)CC1
InChIKey: ISTNPSNXOGBVQP-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 302.4, ALogP 2.49, HBA 4, HBD 1, PSA 48.47, QED 0.95
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)ccc1OCC(=O)O
InChIKey: PIUONPDYWZXIJI-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 577.55, ALogP 8.03, HBA 4, HBD 1, PSA 59.42, QED 0.12
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2)C1
InChIKey: ZVAGGMRLUCCJOJ-JOCQHMNTSA-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 428.38, ALogP 4.71, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): C=CC(=O)N1C2CCC1CN(c1ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n1)C2
InChIKey: ZUKQUVNNKKPKDA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 470.53, ALogP 4.13, HBA 6, HBD 1, PSA 97.99, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: HSWLJGVEQGLBGH-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.29, ALogP 4.28, HBA 2, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
InChIKey: FVEYIFISRORTDD-QZTJIDSGSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.5, ALogP 3.74, HBA 6, HBD 1, PSA 97.99, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccc(Cl)cc2)cc1
InChIKey: AMLQEFFQZFXSJL-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 = 40930 nM (pChEMBL 4.389999866485596)
Descriptors: MW 593.04, ALogP 7.1, HBA 8, HBD 1, PSA 103.79, QED 0.19
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2c(F)cccc2F)cc(C(F)(F)F)c1
InChIKey: OZDRRGKEORWHIN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.87, ALogP 5.53, HBA 2, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): COc1ccc(C(O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: PRUMTDZQWZNRBJ-PBJRJVJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCOCC3)cc1OC2(C)C
InChIKey: CFSKNVJKWUFXLZ-KAXZHSCCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.55, ALogP 4.08, HBA 6, HBD 1, PSA 63.52, QED 0.34
Compound (SMILES): CCN(CC)CCCNC(=O)c1nc(-c2ccccc2)no1
InChIKey: CTTLEJIGTSDDNX-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 302.38, ALogP 2.2, HBA 5, HBD 1, PSA 71.26, QED 0.76
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1N(C(F)F)S(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIKey: INQGQFUANUCBOR-UHFFFAOYSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 546.73, ALogP 6.24, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: UESZADMGJTUSQM-ROUUACIJSA-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 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 376.31
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(CC(OC)OC)nc3n2)cc1CO
InChIKey: QENAZHNQLZMAPO-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 454.53, ALogP 2.58, HBA 9, HBD 1, PSA 99.06, QED 0.51
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: BINBGFMPJSQVDS-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse 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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 421.42, ALogP 5.36, HBA 3, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3c(CC(=O)O)cccc3n2Cc2ccccc2Cl)cc1
InChIKey: RATMZTJDSBJDKY-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.01, ALogP 6.72, HBA 3, HBD 1, PSA 55.12, QED 0.32
Compound (SMILES): Cc1cc(O)cc(Nc2ccnc3cc(-c4ccccn4)ccc23)c1
InChIKey: ZZXYAXZHOIKSIC-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCCCCC(=O)O)c(F)c3)c2)C1
InChIKey: YLFKXPKYAVDSTA-WKILWMFISA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.46, ALogP 5.88, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCOCCc1cccc2c(N[C@H](C)C3CC3)nc(Nc3ccc(F)c(Cl)c3)nc12
InChIKey: NFLISYOTJBSOPQ-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 428.94, ALogP 5.96, HBA 5, HBD 2, PSA 59.07, QED 0.41
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: JXWXJNZQTISLCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.85, ALogP 2.41, HBA 7, HBD 1, PSA 117.17, QED 0.65
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc(Cl)c(Cl)c3)nnnc12
InChIKey: OGEUIZZMRRLUAP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 348.19, ALogP 3.04, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc3cc(C(F)(F)F)[nH]c3c2)c(=O)c1=O
InChIKey: JCNSKMIDZMWFFZ-SNVBAGLBSA-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 438.41, ALogP 3.39, HBA 6, HBD 5, PSA 123.32, QED 0.15
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)cc1
InChIKey: QHUBDROWGBQYIY-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.43, ALogP 4.92, HBA 5, HBD 1, PSA 77.13, QED 0.43
Compound (SMILES): Cc1cc(N2CCCCc3cc(F)ccc32)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: UJGBDZGXZUIEKZ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.52, ALogP 6.29, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CN(CC(=O)O)[C@H](CC#N)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: UJGMOTOYDFIXLW-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 407.3, ALogP 4.41, HBA 4, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CCCCc1ccc(-n2nnc(C(=O)N(C)C3CCS(=O)(=O)C3)c2C)cc1
InChIKey: QBDUMPHQYZINKK-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.51, ALogP 2.18, HBA 6, HBD 0, PSA 85.16, QED 0.75
Compound (SMILES): N[C@H](CO)c1cccc(-c2cc(CO)cc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: RZBMRPRKHGGTKV-JOCHJYFZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human factor D expressed in Escherichia coli using CVF-FB as substrate assessed as decrease in formation of factor B cleavage product Ba after 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.47, ALogP 3.04, HBA 5, HBD 4, PSA 113.01, QED 0.43
Compound (SMILES): Cc1cc(N2CCc3sc(C(F)(F)F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: JVPVSXAVEXJSLY-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.53, ALogP 6.32, HBA 3, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(O)c1ccc(C(=O)NC2CCN(c3nc4c(c(NC5CCCCC5)n3)COC4)C2)nc1
InChIKey: BYRAXDIXUSUADI-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 452.52, ALogP 2.35, HBA 8, HBD 3, PSA 129.57, QED 0.6
Compound (SMILES): CCCCCC(=O)Nc1ccccc1NC(=O)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: CBSHWMALABHMHH-VWLOTQADSA-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 = 2.082 nM (pChEMBL 8.680000305175781)
Descriptors: MW 557.69, ALogP 5.9, HBA 5, HBD 6, PSA 127.51, QED 0.1
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-HSZRJFAPSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCCOCCOCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: CULUGNQEGFYFLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1247.17
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)N[C@@H](Cc1ccc(N)cc1)C(N)=O)C(C)C
InChIKey: XMYNGUGMVGMFEP-CSYZDTNESA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1213.59
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VKVJQSCYLIOFEN-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human supersome CYP3A4 using testosterone as substrate assessed as testosterone 6beta-hydroxylation after 30 mins by HPLC-UV detection
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)cccc2n1
InChIKey: SVVQIHGVJNPXLH-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 366.24, ALogP 3.14, HBA 4, HBD 1, PSA 63.99, QED 0.77