lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
InChIKey: GWYKZFCDZDRTTE-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.38, ALogP 2.85, HBA 6, HBD 1, PSA 63.42, QED 0.88
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)NCCO
InChIKey: WFRLANWAASSSFV-FPLPWBNLSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.48, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): COCCN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: QLFYITAUDVXXCJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.53
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3cncs3)n2)cc1
InChIKey: LSLKHHXTRZYALE-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.45, ALogP 4.51, HBA 5, HBD 1, PSA 92.66, QED 0.56
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C1=NO[C@@H]2OCC[C@H]12)C(C)C
InChIKey: PCDYXIWTASWDHZ-JYJSRQELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 645.82, ALogP 0.1, HBA 10, HBD 5, PSA 201.59, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)NC(C)C(=O)OC)cc3)ncc2Cl)c1
InChIKey: REHGWLIHGMUPKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781-end residues) expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 524.97, ALogP 3.8, HBA 9, HBD 4, PSA 143.57, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1C
InChIKey: SVHDSOOOOIUDOG-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 348.45, ALogP 4.14, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): Cc1ccc2nc(CNc3nc(C)cs3)n(/N=C/c3ccc(O)cc3)c(=O)c2c1
InChIKey: AIWDYTKKZNTESF-AUEPDCJTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using H-Gly-Pro-AMC as substrate
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 405.48, ALogP 3.67, HBA 8, HBD 2, PSA 92.4, QED 0.49
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NC(=O)C3CC3)c(F)c2)CC1
InChIKey: ZCCIYCDMQISZOQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.54, ALogP 5.24, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIKey: DNTZREPFMJCBAO-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.42, ALogP 3.24, HBA 5, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
InChIKey: OFBWCZMTFNTSHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length FLAG-tagged BRAF V600E mutant (unknown origin) expressed in HEK293 cells assessed as decrease in MEK phosphorylation by immunoblotting assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.47, ALogP 5.62, HBA 6, HBD 1, PSA 82.51, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN6CCN(C)CC6)cc5)c4c3c2)cn1
InChIKey: OMPBTNPIOUMRRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-gloassay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.59, ALogP 3.99, HBA 8, HBD 1, PSA 92.84, QED 0.36
Compound (SMILES): COC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: ZZZQHVIPJLLZPD-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 439.33, ALogP 3.64, HBA 5, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): CC(C)=CC(=O)N[C@@H](COP(=O)(O)O)C(=O)NCCc1ccc(O)cc1
InChIKey: LVOFJZQGGXXLIM-AWEZNQCLSA-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 386.34, ALogP 0.61, HBA 5, HBD 5, PSA 145.19, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: TUXYRWBLGBUAGI-JCXYUPDQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of 5-iodoacetamidofluorescein-labelled SRC3 from C417-biotin labelled ERalpha (unknown origin) (304 to 554 residues) after 45 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1424.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: LVVGGCOBLLAQGV-LJAQVGFWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Bid-BH3 peptide binding to Mcl-1 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 666.15, ALogP 6.44, HBA 8, HBD 2, PSA 153.94, QED 0.14
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: TXYKBPIZJBXZPO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.32, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: CYEKBFDCMORSFM-UHFFFAOYSA-N
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 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 232.19, ALogP 2.16, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2cc1O
InChIKey: XZWXQSGFZHRDNB-UHFFFAOYSA-N
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 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.08, ALogP 3.01, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccc(CC(=O)O)cc1
InChIKey: VQJDXPNHPULXFA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.41, ALogP 3.89, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): COCCn1ccc(-c2nn3c(COc4ccnc5cc(OC)ccc45)nnc3s2)c1
InChIKey: HLQWYVIYNKCURJ-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 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 436.5, ALogP 3.44, HBA 10, HBD 0, PSA 88.59, QED 0.37
Compound (SMILES): Cc1cnn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c1
InChIKey: GPLYJCNNOWRSTC-ZJSXRUAMSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)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)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NOIDEXSADBXQKS-ZBUIUSNRSA-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 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1184.27
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: APIVEMQPMAEJCG-IFMALSPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat 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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.51, ALogP 1.84, HBA 8, HBD 2, PSA 107.09, QED 0.48
Compound (SMILES): c1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
InChIKey: VUMUAUNAHSKJJU-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.35, ALogP 2.84, HBA 5, HBD 1, PSA 54.19, QED 0.91
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4nnco4)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: KQZCTTDQKPXYME-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 471, ALogP 7.14, HBA 5, HBD 0, PSA 56.74, QED 0.25
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccccc3)S2)SC1(C)c1ccccc1
InChIKey: QQHGWTKGVPSASI-LGMDPLHJSA-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 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 422.54, ALogP 3.99, HBA 6, HBD 1, PSA 74.13, QED 0.74
Compound (SMILES): CC(C)CN(C(=O)c1cccnc1)c1c2ccccc2c(=O)n2c1[nH]c1ccccc12
InChIKey: KDHLIXSOWNJFDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human phosphorylated ABL1 E255K mutant (S229 to K512 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 4.63, HBA 4, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: DSMGEPBRPIEQKD-ULYWAXSHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.61, ALogP 2.45, HBA 6, HBD 2, PSA 114.04, QED 0.33
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cccs1)C4=O
InChIKey: GQCKLODZNAENPI-ZHBYIJCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.44, ALogP 3.9, HBA 8, HBD 2, PSA 110.13, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
InChIKey: YOSSKNZHADPXJX-SNVBAGLBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.35, ALogP 2.3, HBA 5, HBD 1, PSA 87.84, QED 0.67
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OCCCN1CCCC1
InChIKey: CNJGULZWKVXRRQ-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 302.44, ALogP 3.98, HBA 4, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): Cc1nc2ccc(-c3ccnc4ccccc34)cc2c(=O)[nH]1
InChIKey: ZKTNNTUSMHYKKZ-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 287.32, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCOC[C@H]2COCCN2C)cc1
InChIKey: GQADCGDBTWCCPI-QHCPKHFHSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 514.69, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCSC[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
InChIKey: GOLLOFDMTXTWEK-JIDHJSLPSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.76, ALogP 6.56, HBA 5, HBD 3, PSA 84.58, QED 0.17
Compound (SMILES): COc1cc(O)c(C(N)=O)c2occ(C)c12
InChIKey: KJYFAQDMTUVRHN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 221.21, ALogP 1.55, HBA 4, HBD 2, PSA 85.69, QED 0.81
Compound (SMILES): CC(C)CC(NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-WYAMFQBQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cc1nc2ccc(-c3ccnc4ccccc34)c(C)c2c(=O)[nH]1
InChIKey: CNEUJSQUCXSRDD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Binding affinity to partial length human RAF1 (I330 to T640 residues) expressed in bacterial expression system by KdELECT assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 301.35, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(S(N)(=O)=O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: QYFAYOCSHBFBFK-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.05, ALogP 5.74, HBA 4, HBD 1, PSA 77.98, QED 0.37
Compound (SMILES): Fc1ccccc1C[n+]1cccc(Cn2c3ccccc3c3ccccc32)c1.[Cl-]
InChIKey: AUDWOMVAKJHJEO-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.45, ALogP 5.32, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZMKYGECKCHAFQG-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): C[C@H](Cc1ccc(OCc2cc(F)cc(F)c2)cc1)N(C)CC(=O)O
InChIKey: FEJRZTCDUBQFEZ-CYBMUJFWSA-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 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 349.38, ALogP 3.49, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): COc1ccc(C2=C(Cl)C(=O)c3ccc(-c4ccccc4)cc32)cc1
InChIKey: GHNFHXVVHNLAQN-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 346.81, ALogP 5.56, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccnc4[nH]ccc34)cs2)c1
InChIKey: ASOFRFMFCSKIIT-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.43, ALogP 3.88, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1CC(=O)O
InChIKey: APXVOHZSASUXKJ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.41, ALogP 4.17, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(CN)cccc12)C1CC1
InChIKey: KUHDMHMJARORFG-LLVKDONJSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.87, ALogP 4.84, HBA 5, HBD 3, PSA 75.86, QED 0.57
Compound (SMILES): CN(C)CC(=O)N1CCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)CC1
InChIKey: QVPRNYGWSMUJFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.49, ALogP 0.61, HBA 9, HBD 1, PSA 110.99, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NCC(=O)N1CCC[C@H]1C#N)C2
InChIKey: MDIWPVUJDDNXFG-OEUWWYETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using H-Gly-Pro-AMC as substrate measured after 10 mins
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.42, ALogP 2.31, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): N#Cc1ccc2c(c1)nc(CCc1ccc(-c3cnc(N)cn3)cc1)n2Cc1ccccc1Cl
InChIKey: DPIPCNHZOBNKMJ-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.96, ALogP 5.43, HBA 6, HBD 1, PSA 93.41, QED 0.36
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1
InChIKey: BARPDUKYWMOMPZ-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 = 41080 nM (pChEMBL 4.389999866485596)
Descriptors: MW 612.56, ALogP 7.16, HBA 8, HBD 1, PSA 103.79, QED 0.18
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: BWWQCAVTXIZRAI-KRWDZBQOSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.34, ALogP 5.34, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): COC(=O)[C@@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1
InChIKey: RVQONYJGFBAAAA-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human HepG2 cells assessed as activation of PPRE incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.82, ALogP 3, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)C(F)(F)F
InChIKey: VKGPLEBLUUTJQS-ZANVPECISA-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 409.31, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ncc23)CC1
InChIKey: ZRLSUSMXWNMBOW-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 321.38, ALogP 2.92, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): O=S(=O)(Nc1c(-c2ccccc2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: PCICTLROYFMLCT-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 439.33, ALogP 5.47, HBA 3, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)NCC(=O)OC)cc3)ncc2Cl)c1
InChIKey: BBKYXMLRYUPCMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781-end residues) expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) peptide as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.94, ALogP 3.41, HBA 9, HBD 4, PSA 143.57, QED 0.23
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(F)(C3)C2
InChIKey: OVGPWUVLXLIHFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.39, ALogP 2.99, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
InChIKey: UMHZWCFXZIHUEL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Bid-BH3 peptide binding to Mcl-1 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.51, ALogP 5.57, HBA 8, HBD 6, PSA 155.52, QED 0.16
Compound (SMILES): COc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: WQUMNGATZIEFHV-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 346.39, ALogP 4.59, HBA 6, HBD 2, PSA 72.21, QED 0.53
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: QNTUMPLRWDMGID-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.59, ALogP 4.6, HBA 6, HBD 5, PSA 139.2, QED 0.17
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OCCCN1CCCC1
InChIKey: FSNJRWVQPMFISS-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 303.43, ALogP 3.38, HBA 5, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)Nc1cccc(F)c1
InChIKey: GOGPMXAWUCUBQP-QFIPXVFZSA-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 = 2.927 nM (pChEMBL 8.529999732971191)
Descriptors: MW 462.53, ALogP 4.52, HBA 4, HBD 5, PSA 98.41, QED 0.22
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIKey: RWAXPZCUFIKMTQ-BOSPYUDASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of LPS-induced iNOS in human BV2 cells after 4 hrs by DAF-FMDA dye-based fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 357.36, ALogP 1.93, HBA 5, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NC(=O)C(C)(C)C)c(F)c2)CC1
InChIKey: LWOZJIGYVVLVCW-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 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 522.59, ALogP 5.88, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CNc1ccc(Nc2ncnc3occ(C)c23)cc1
InChIKey: GUDRBAIOGCBSOC-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 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 254.29, ALogP 3.32, HBA 5, HBD 2, PSA 62.98, QED 0.75
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)ccc1OCC(=O)O
InChIKey: NRHAKKMIQMMWQD-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 544.54, ALogP 7.9, HBA 3, HBD 1, PSA 46.53, QED 0.13
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccc2ccccc2n1
InChIKey: HEUZBMWRUTZTSO-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.38, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(C(=N)N)s1
InChIKey: MMWKNNJFQJAFDL-BDPMCISCSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human plasma C1s using Cbz-Gly-Arg-S-Bzl as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by DTNB reagent-based two-beam microtiter plate photometer
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.49, ALogP 3.11, HBA 5, HBD 4, PSA 128.38, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: VJLCALCXIFUCJX-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 354.84, ALogP 4.18, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): CNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(C)cc(C)cc1OC)C(F)(F)F
InChIKey: UCKKPCZNZHKBKC-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: ELISA Assay: CVF-Bb complex prepared from purified cobra venom factor (1 μM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 μM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.39, ALogP 4.09, HBA 4, HBD 2, PSA 73.73, QED 0.71
Compound (SMILES): Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4nccnc34)cc21
InChIKey: ZARNJMQSBTYULB-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.35, ALogP 2.86, HBA 6, HBD 2, PSA 84.31, QED 0.61
Compound (SMILES): COc1ccc(Nc2nnc(CN(C)C)o2)cc1
InChIKey: TUGQBPQQXKBXMV-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 248.29, ALogP 1.88, HBA 6, HBD 1, PSA 63.42, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: IIHYVPINCCIPQC-CMWDWRMASA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to human full length 14-3-3zeta by fluorescence polarization assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1197.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: CFGHUFYGVRVKAC-USYZFREUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1781.14
Compound (SMILES): COc1cccc(Nc2nc(C#N)nc(NC3CCNCC3)n2)c1
InChIKey: MOUOCLJGWKHZBT-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.38, ALogP 1.66, HBA 8, HBD 3, PSA 107.78, QED 0.76
Compound (SMILES): C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
InChIKey: DSJRFGBKCCHLMV-UHFFFAOYSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.42, ALogP 3.7, HBA 2, HBD 2, PSA 79.19, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(-c3nn4c(COc5ccnc6cc(OC)ccc56)nnc4s3)cc2c1
InChIKey: WSRDBVCUKDRVRY-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 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.5, ALogP 4.48, HBA 9, HBD 1, PSA 99.45, QED 0.39
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)C1)c1cccs1
InChIKey: WKPNVKJAOGFKPM-NAQMCUANSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 505.68, ALogP 5.62, HBA 6, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc2cn[nH]c12
InChIKey: CECVWUCPRKIPOZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.48, ALogP 3.23, HBA 4, HBD 2, PSA 106.6, QED 0.66
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: WDBLHQJHFKSPDX-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 468.43, ALogP 5.6, HBA 3, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CCc1ccc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc1
InChIKey: XQEZFBYEHWPNPJ-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 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 474.52, ALogP 2.91, HBA 8, HBD 3, PSA 129.57, QED 0.47
Compound (SMILES): CC(=O)N1CCC(Oc2nccc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccccc4CN3)c2Cl)CC1
InChIKey: XNVQJCAIBXCPQR-LEWJYISDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 expressed in insect cells co-expressing His-tagged MEP50 using Ser-Gly-Arg-Gly- Lys-Gly-Gly-Lys-Gly-Leu-Gly-Lys-Gly-Gly-Ala-Lys-Arg-His-Arg-Lys-Val-NH2 peptide as substrate after 4 hrs in presence of SAM by Transcreene EPIGEN methyltransferase assays
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.97, ALogP 1.93, HBA 6, HBD 3, PSA 103.79, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: SEYWWCBSTXOJLW-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 381.44, ALogP 4.59, HBA 4, HBD 1, PSA 78.1, QED 0.55
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: GDBHQBLOELQZLP-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 624.75, ALogP 6.6, HBA 9, HBD 5, PSA 159.08, QED 0.04
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cc2)n1
InChIKey: NEPARMOYJQSFNQ-FYYLOGMGSA-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 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.52, ALogP 2.44, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)NC3CCOCC3)nc21
InChIKey: CWRRMNVNZUOZDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat 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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 432.55, ALogP 4.2, HBA 6, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(=O)[nH]c1
InChIKey: IJTSMWHYNKDXNG-INIZCTEOSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.32, ALogP 3.45, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CCCCOc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N
InChIKey: SIBIIGUHIFXZRT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 319.37, ALogP 3.38, HBA 6, HBD 0, PSA 76.62, QED 0.65
Compound (SMILES): O=C1c2ncccc2C(=O)c2c1c(C(=O)Nc1ccccc1)c1ccccn21
InChIKey: WNOQUMFSWLSTHZ-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 367.36, ALogP 3.36, HBA 5, HBD 1, PSA 80.54, QED 0.52
Compound (SMILES): CCC(C)Oc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N
InChIKey: UQNMLXKFYYKWIN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.38, ALogP 3.9, HBA 6, HBD 1, PSA 83.96, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: FYFRBINMOSSLGZ-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 432.35, ALogP 4.68, HBA 4, HBD 1, PSA 48.72, QED 0.57
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: LQEFSEHVLBMJEI-QHCPKHFHSA-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 = 11.14 nM (pChEMBL 7.949999809265137)
Descriptors: MW 454.59, ALogP 3.62, HBA 5, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1
InChIKey: AOQXXTWKWNQUCU-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.84, ALogP 4.18, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): Br.N=C(N)SCc1ccccc1
InChIKey: LVSWIUULKZBVBT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO using L-tryptophan as substrate after 60 mins
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): c1coc(-c2cc(-c3nccs3)cc(-c3ccc(-c4nccs4)cc3)n2)c1
InChIKey: GRWNTNRNEZXALW-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 387.49, ALogP 6.26, HBA 6, HBD 0, PSA 51.81, QED 0.37
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1cccs1
InChIKey: PWIJXRPHCKDAAB-SSTJLMRISA-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 484.67, ALogP 3.47, HBA 7, HBD 2, PSA 92.15, QED 0.6
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OCCN1CCCCC1
InChIKey: OXAKURKVUVCRLK-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.44, ALogP 3.98, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: VPAWTIPXLKDVCJ-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 575.02, ALogP 9.01, HBA 3, HBD 1, PSA 46.53, QED 0.16