lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(Cc3nnc(SCC(=O)c4ccc(Cl)cc4)n3C)CC2)cc1
InChIKey: KDNGVINQTWHRRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.01, ALogP 3.77, HBA 8, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)N3CCOCC3)cc12
InChIKey: LTOFKFIBBXDERO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.56, ALogP 1.62, HBA 6, HBD 4, PSA 132.99, QED 0.22
Compound (SMILES): COc1cccc(CCOc2ccc3[nH]cc(CCNC(=O)C(CCC(C)C)C(=O)NO)c3c2)c1
InChIKey: PJRACQIHEFFIHK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.59, ALogP 4.01, HBA 5, HBD 4, PSA 112.68, QED 0.17
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCCCC3)n2)C1
InChIKey: QHCBNZUCHXLFFR-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.71, ALogP 1.79, HBA 11, HBD 4, PSA 157.98, QED 0.27
Compound (SMILES): CN1CCC(c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: NANNOOWDAMXBAV-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.41, ALogP 5.05, HBA 6, HBD 3, PSA 73.31, QED 0.59
Compound (SMILES): CN(c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1)C1CCNCC1
InChIKey: IGRCZYXZZMXFRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to 4PCP WAVE chip-immobilized His-tagged full-length recombinant SHP2 (unknown origin) assessed as equilibrium dissociation rate by Grating-coupled interferometry
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.34, ALogP 3.71, HBA 6, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: XWWJBYTUKGIAIL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.51, ALogP 3.57, HBA 4, HBD 4, PSA 103.45, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: AJNQGHPRCSSZKY-WQZLXCGQSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.03, ALogP 4.98, HBA 7, HBD 2, PSA 109.97, QED 0.4
Compound (SMILES): CN=S(C)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2OC)c1
InChIKey: WCHQWOLAEVWRGO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.47, ALogP 5.38, HBA 6, HBD 1, PSA 89.88, QED 0.46
Compound (SMILES): O=C(O)c1cccc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: ISAQGRHIPOXGLC-UHFFFAOYSA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to biotinylated His/Avi-tagged human LAG-3 (23 to 450 residues) mAB binding site extracted from HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.37, ALogP 3.2, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3cccc(C)n3)n2)c1
InChIKey: QUGVEUUHHSDXNR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 428.5, ALogP 2.73, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): O=c1nc(/C=C/c2cccnc2)n(Cc2ccccc2)c2ccccc12
InChIKey: CQHJKQMENCCLBL-OUKQBFOZSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by SRP assay
Measurement: Kd = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 339.4, ALogP 4.01, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCN1CCOCC1
InChIKey: DVAQKZLBSNGCNG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.82, ALogP 2.18, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1ccc(N)c(F)c1)cn2-c1ccc(OCCCCCCC(=O)NO)cc1
InChIKey: QSQOFJBBFWLGER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 486.55, ALogP 5.73, HBA 6, HBD 3, PSA 113.3, QED 0.11
Compound (SMILES): CN1CCC(c2cnc(Nc3cccc(Cl)c3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: XRBVTYPGAOYVLW-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.97, ALogP 4.4, HBA 6, HBD 3, PSA 73.31, QED 0.67
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3Cl)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WABCXJVBWAUJSZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.98, ALogP 4.08, HBA 9, HBD 1, PSA 92.11, QED 0.44
Compound (SMILES): CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: FVICRBSEYSHKFY-JYQNNKODSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 811.07, ALogP 5.61, HBA 12, HBD 2, PSA 134.16, QED 0.23
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: ACBLXJAGDZGQPR-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.53, ALogP 1.8, HBA 8, HBD 2, PSA 119.39, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(O)C1CC(F)(F)C1
InChIKey: INFXTIWUPWDDQY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.41, ALogP 3.2, HBA 6, HBD 3, PSA 105.54, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: FWFKBXJLNNAYBQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 653.71, ALogP 6.07, HBA 7, HBD 3, PSA 102.49, QED 0.16
Compound (SMILES): CC(C)(O)c1cnc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: XPAMOWDJSLGANP-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced IL-1beta secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: ZNOMGTHSYYQTTN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 320.37, ALogP 1.57, HBA 5, HBD 3, PSA 101.65, QED 0.75
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIKey: HIYFNKDBDNYHMO-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.33, ALogP 1.7, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(C(F)(F)P(=O)(O)O)cc2)NC(=O)[C@@H](CC(=O)COC2CC(C)CCC2C(C)C)Cc2ccccc2)C(N)=O)cc1
InChIKey: MJYPQMFZALMZMK-VEULNRFTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) using DiFMUP as substrate pre-incubated for 15 mins and measured for 30 mins by fluorescence based analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 897.01, ALogP 6.37, HBA 7, HBD 6, PSA 214.22, QED 0.04
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)CCN3)c1
InChIKey: ZCCRWSSQMXMLJV-GORDUTHDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive inhibition of xanthine oxidase (unknown origin) assessed as inhibition constant using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 309.32, ALogP 2.95, HBA 4, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC4NS(N)(=O)=O)c(C#N)cnc12
InChIKey: RSFIXACKIZCKSS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 387.46, ALogP 1.27, HBA 6, HBD 2, PSA 121.34, QED 0.81
Compound (SMILES): CNC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: FCEAIZAWHDCRGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 227.65, ALogP 0.91, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C1c2ccccc2-c2cc(N3CCC4(CC3)OCCO4)nc3cccc1c23
InChIKey: WRRCVQZTYRSVQE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.42, ALogP 3.79, HBA 5, HBD 0, PSA 51.66, QED 0.51
Compound (SMILES): CCCc1cc(=O)n(C)c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: VFHBSRMHKFRAHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.49, ALogP 2.98, HBA 6, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: KEYFXDJZBBNKLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 572.57, ALogP 3.69, HBA 8, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): O=C1C(Nc2ccc(O)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: CAHHGCKEEYOYGQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 370.41, ALogP 3.78, HBA 4, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccco1
InChIKey: PGXZRKRQNYLQFY-LRSOKBAUSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.54, ALogP 5.6, HBA 4, HBD 4, PSA 116.23, QED 0.25
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1
InChIKey: BJFKHTSQKIOFEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.71, HBA 6, HBD 4, PSA 142.86, QED 0.32
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCCOC3)c3sccc3n2)n1
InChIKey: LKZCDNDTWZANBO-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.48, ALogP 3.87, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: UHJXYXZFMAQTOL-UREFFZNJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 697.06, ALogP 13.22, HBA 4, HBD 2, PSA 58.92, QED 0.11
Compound (SMILES): CN1CCC(NCc2c(OCc3ccc(Br)cc3)ccc3ccccc23)CC1
InChIKey: PEYJWBYVRQJBTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 14870 nM (pChEMBL 4.829999923706055)
Descriptors: MW 439.4, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.56
Compound (SMILES): Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1
InChIKey: YZRHQNXMUZBFOG-KYDWWNIQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.57, ALogP 3.26, HBA 8, HBD 1, PSA 119.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CC2)c(F)c1
InChIKey: UWEJHFFQNLJMKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 572.64, ALogP 1.63, HBA 8, HBD 2, PSA 120.98, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)=O)CC1
InChIKey: YJOSJLSXBBPWJB-OGESRWMOSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 620.76, ALogP 4.89, HBA 7, HBD 3, PSA 133.7, QED 0.29
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)Nc1c2ccccc2nc2ccccc12
InChIKey: JLZZAQQLCIUVBE-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 372.45, ALogP 4.41, HBA 4, HBD 3, PSA 69.54, QED 0.22
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): O=C(CCCCCN1C(=O)C=CC1=O)NCCCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: IVTBBZJUASFAKO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293T cells assessed as cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 834.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 775.73, ALogP 6.24, HBA 8, HBD 2, PSA 141.25, QED 0.11
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(F)ccc2OC1
InChIKey: WLDWMZLKNRAUBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)cc1
InChIKey: DHPUDSWFBQWYLE-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 432.95, ALogP 5.12, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NC1CCC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: WDTYZNAMYHTBSI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.94, ALogP 5.55, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): NC1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIKey: DETJIEYUMKAIAQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.67, QED 0.55
Compound (SMILES): COc1cc(F)ccc1[C@H]1CS(=O)(=O)c2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: QVULQHBRYVXYFZ-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 529.61, ALogP 4.52, HBA 6, HBD 1, PSA 76.07, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc([S@](C)(=N)=O)c1
InChIKey: IIJWTXGHWFZLBF-JGCGQSQUSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.44, ALogP 5.63, HBA 5, HBD 2, PSA 92.14, QED 0.48
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2F)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: IENLYKHXDNQGPU-DHRITJCHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)CC2
InChIKey: WNFWVLQWNNHBAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.51, ALogP 3.27, HBA 5, HBD 1, PSA 78.01, QED 0.86
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4C(C)=O)c3)c2n1
InChIKey: GCKUMINHFWWDCH-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.58, ALogP 3.79, HBA 9, HBD 2, PSA 114.27, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NKLCGPIFRXWPGE-IBGZPJMESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.61, ALogP 4.27, HBA 6, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: LKDJEDPQFYZFJY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.44, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): C[C@H]1CCN(c2ncc(C(=O)N3CCC4(CCOCC4)C3)s2)C1
InChIKey: NAPYAWSZRNMCAO-ZDUSSCGKSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.47, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=S(=O)(Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1)C1CC1
InChIKey: ZLUNIPIAGFZQSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.53, ALogP 2.8, HBA 7, HBD 1, PSA 75.19, QED 0.83
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 0.5 hrs by microplate reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: ZSAXDLVMTYVSDK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.54, ALogP 4.96, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccncc4)cc13)CCCC2
InChIKey: UGBXIPMDUULQBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 275.36, ALogP 3.76, HBA 3, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Fc1ccc(F)c(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: VTCBRUDKWNLFQK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): [2H]c1cc(-n2c(-c3cc(Oc4nc(F)ccc4F)ccc3F)nc3c2CN(C(=O)C=C)C3)nc([2H])n1
InChIKey: MMOYRTXNKSHSMZ-ZJLBQXIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cnc4cc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: ZVPLODTYYGYFAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.45, ALogP 1.45, HBA 6, HBD 2, PSA 94.22, QED 0.63
Compound (SMILES): CCN(Cc1ccncc1)C(=O)NC1COCC1(F)F
InChIKey: AXLKHFYEFIVUBV-UHFFFAOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.29, ALogP 1.65, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COC(=O)CCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: NYPGAWUKDCGRPA-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.5, ALogP 4.53, HBA 6, HBD 3, PSA 114.99, QED 0.32
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccccc2)N1c1ccc(Cl)cc1
InChIKey: JHSLDXCFEZQUAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 24670 nM (pChEMBL 4.610000133514404)
Descriptors: MW 409.94, ALogP 6.41, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: FBENUHYMYSRCOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.42, ALogP 3.53, HBA 5, HBD 1, PSA 60.81, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: UWLOMVRMPGPFAL-BDKUGTEVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation by luciferase based assay
Measurement: EC50 = 0.0502 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3398.75
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCCC(=O)N2
InChIKey: WROJYZZRNSUILH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 527.67, ALogP 5.36, HBA 8, HBD 2, PSA 87.55, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2cccc3ccccc23)n1
InChIKey: LEXWUUWYVRPQER-OAHLLOKOSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 373.46, ALogP 4.15, HBA 5, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC(NS(N)(=O)=O)CO4)c(C#N)cnc12
InChIKey: MOMDZZCFKOLIQG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 1.04, HBA 7, HBD 2, PSA 130.57, QED 0.76
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1
InChIKey: JUHNMCHIPCQWBR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.6, ALogP 3.17, HBA 7, HBD 2, PSA 90.16, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CC3)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: VPCWMOIIHNWVCH-AYWVHJORSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 5 min in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.66, ALogP 2.25, HBA 6, HBD 2, PSA 117.33, QED 0.49
Compound (SMILES): O=C(c1cccc(Br)c1)c1c(-c2ccccc2)sc2cc(O)ccc12
InChIKey: DBMFVTRWJKBRGN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human estrogen receptor alpha incubated for 1 hr by Fluormone ES2 Green based TR-FRET assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 409.3, ALogP 6.27, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3nccs3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: IJUDTQJIJRWVOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 575.35, ALogP 5.69, HBA 6, HBD 3, PSA 122.74, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)s1
InChIKey: BFAHOVASTNKQEX-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 508.51, ALogP 1.95, HBA 9, HBD 4, PSA 176.84, QED 0.37
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3I)cc2)c2ccc3ccccc3c2N1
InChIKey: WWJQKKROOHRFQF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 583.41, ALogP 5.25, HBA 4, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): CCC(c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)c1csc(-c2ccc(S(C)(=O)=O)cc2)n1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JNJCBWJLPVNKQZ-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity against mouse P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 167.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(CC(F)(F)F)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: QHGPSZDFJSHLLE-QFIPXVFZSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 10.75 nM (pChEMBL 7.96999979019165)
Descriptors: MW 620.65, ALogP 4.55, HBA 11, HBD 0, PSA 100.96, QED 0.27
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: NUKZOOHWBUYIJB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.83, ALogP 2.65, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O=C(Nc1ccc[n+]([O-])c1)c1cc(C(F)(F)F)cnc1Oc1ccc(F)cc1Cl
InChIKey: FHIVSCLBJAYWFP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.74, ALogP 4.57, HBA 4, HBD 1, PSA 78.16, QED 0.38
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cc(Cl)ccc1F
InChIKey: OJAPNUGGOIOEPD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): C[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: USUUVPYKZPMWBL-LDPMVGRVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to 6His-tagged recombinant IDO1 (unknown origin) assessed as dissociation constant by Biolayer Interferometry assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 955.14, ALogP 6.23, HBA 11, HBD 2, PSA 164.8, QED 0.15
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)[C@H]1O
InChIKey: YTBBBLPULRFTLS-IFLJBQAJSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.51, ALogP 0.28, HBA 12, HBD 4, PSA 199.17, QED 0.23
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3CSC3)c3sccc3n2)n1
InChIKey: PLJOARLSTRUHLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 363.49, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1cccc(Cl)c1Cl
InChIKey: AEQVJPPDDFGNIU-CMDGGOBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 292.17, ALogP 4.47, HBA 2, HBD 1, PSA 43.09, QED 0.51
Compound (SMILES): CN1CCN(CCN2C(=N)N([C@@H](CCCNC(=N)N)CN3C(=N)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)CC1
InChIKey: LDPBFJQWPCDJSC-KCHLEUMXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 633.85, ALogP 0.89, HBA 7, HBD 8, PSA 178.29, QED 0.08
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ODWLURXLQYFVRE-JKIUYZKVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 565.59, ALogP 6.46, HBA 5, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CNCCN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: RANFDZQNIHLBEW-RVXBPJEXSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Binding affinity to C-terminal Avi-tagged human TNFRl extracted from Sf21 baculovirus expression system assessed as dissociation constant incubated for 20 hrs in presence of ATP by SPR analysis
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 2068.71
Compound (SMILES): CCc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C
InChIKey: HHGUNGVEJLDYGP-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CCCCC(=O)N1CCc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: WBTFYRCSHWYKPC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 18365.38 nM (pChEMBL 4.739999771118164)
Descriptors: MW 337.42, ALogP 4.13, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(C)(O)C#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: MTWVSYVAMUIHGO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 292.34, ALogP 2.13, HBA 5, HBD 2, PSA 76.96, QED 0.67
Compound (SMILES): O=c1c(NCCc2ccccn2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: WBYHMSKHYQGYIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.77, ALogP 2.73, HBA 5, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): COc1ccc2c(CNC(=O)c3ccnc(C#N)n3)c[nH]c2c1
InChIKey: FGJUOUDVPBUTBD-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.31, ALogP 1.77, HBA 5, HBD 2, PSA 103.69, QED 0.76
Compound (SMILES): NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCO)C(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: FHVBHOMJVSMFSH-NRFANRHFSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 860.44, ALogP 1.95, HBA 10, HBD 5, PSA 184.12, QED 0.13
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: PHUYQMKFLKAVAP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 4.44, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2ccccc2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: JICRZZDQGWWCNT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.65, ALogP 5.15, HBA 7, HBD 3, PSA 122.28, QED 0.14