lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@@H]1C
InChIKey: TZRCZTLMNKIMSY-YCRPNKLZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 484.02, ALogP 4.95, HBA 6, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2Cl)C(=O)Nc2ccccc21
InChIKey: DWBPCKNPUQQHND-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Agonist activity at recombinant human AC8 expressed in human HEK293 cells assessed as fold increase in cAMP level by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 364.23, ALogP 3.99, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): C=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C1
InChIKey: UBSCRCKRFRSUEI-SFHVURJKSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.93, ALogP 2.51, HBA 6, HBD 2, PSA 83.3, QED 0.76
Compound (SMILES): Nc1nc(N2CCC(N(Cc3ccccc3)[C@H](CO)Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: UNLAZLHBHLHHMA-NRFANRHFSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 440.98, ALogP 3.11, HBA 6, HBD 3, PSA 94.3, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ncccn2)cc1
InChIKey: NTZSNJSBXHYURP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.46, ALogP 3.52, HBA 5, HBD 1, PSA 81.18, QED 0.54
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1nc(-c1cn(C)c3c(=O)[nH]ccc13)n2Cc1ccc(F)cc1
InChIKey: RSHYCSPYNOUTHD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.54, ALogP 3.83, HBA 6, HBD 2, PSA 101.78, QED 0.39
Compound (SMILES): CN(C[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1)c1ccccc1
InChIKey: NHGHHCUVTALBNH-LBRLCBGXSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.7, ALogP 7.33, HBA 3, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: DBMXRGIXSBTWKJ-SDNWHVSQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 638.85, ALogP 5.81, HBA 6, HBD 2, PSA 86.9, QED 0.27
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: OAXNDSJPJLNUFM-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.37, ALogP 4.64, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccccc1
InChIKey: IIFJJYLUONHATJ-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.24, ALogP 3.81, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1ccc(CNC(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)cc1.Cl
InChIKey: PDGGXDRTOIKFCU-PKLMIRHRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 353.25, ALogP 3.19, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(N)=O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: QAHDDKVDYBCKJA-QMMMGPOBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 577.41, ALogP 4.02, HBA 6, HBD 2, PSA 122.46, QED 0.5
Compound (SMILES): O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1
InChIKey: ZHFKSLVRVDLBKO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.42, ALogP 4.27, HBA 6, HBD 0, PSA 57.64, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN2[C@@H]3CCC[C@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIKey: OHGNYEANIDSCBZ-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@@H]3CS[C@@]4(CCCc5ccccc54)S3)CC2)cc1
InChIKey: HSEMCHHGBXBSPS-BUDDBBPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.66, ALogP 5.98, HBA 3, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc4cccnc4c3)nc2c1
InChIKey: KKRGSVSMGKTECI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1
InChIKey: COZIWLKAUWUAJD-SJORKVTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIKey: RYCJKBMIUYEPJJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 455.54, ALogP 3.69, HBA 8, HBD 2, PSA 121.36, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)C(=O)OC(C)(C)C)C2
InChIKey: RLSRGUOYTFOFEF-ALKXLBGESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 548.68, ALogP 5.66, HBA 6, HBD 0, PSA 81.45, QED 0.42
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cccn12
InChIKey: FJLHVGCNLNMUSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.53, ALogP 3.45, HBA 7, HBD 0, PSA 45.78, QED 0.44
Compound (SMILES): Br.Br.NCCCCCc1c[nH]cn1
InChIKey: QSDXAAWBBPWGEL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 153.23, ALogP 1.08, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3sccc23)c1)c1nccs1
InChIKey: YTJZMZJHNDPBMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 463.59, ALogP 3.99, HBA 9, HBD 2, PSA 83.4, QED 0.44
Compound (SMILES): COc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: BCFKADGTTCERFH-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.47
Compound (SMILES): O=C(O)C1CCN(c2cccc(Cl)c2Cl)C1
InChIKey: JSXNHCLPYNCUMH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.12, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCN(Cc2cccs2)CC1
InChIKey: AUCUDIHVOWJNEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.63, ALogP 5.29, HBA 4, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CC1CN(c2cccnc2)C(=O)c2ccc(Cl)cc21
InChIKey: RLAVMOGTUJEIEJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: NBRTWHIHNKKRKS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 674.76, ALogP 5.49, HBA 7, HBD 2, PSA 145.16, QED 0.18
Compound (SMILES): Cn1c(-c2nc(C3CCC3)c[nH]2)cc2sccc21
InChIKey: CKBILBZFNTVYNS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 257.36, ALogP 3.9, HBA 3, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(Br)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: FBFFKROFZXOLDE-VPUSJEBWSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 49290 nM (pChEMBL 4.309999942779541)
Descriptors: MW 522.51, ALogP 6.76, HBA 4, HBD 1, PSA 29.43, QED 0.38
Compound (SMILES): CC(C)c1cc(-c2nn[nH]c2-c2ccccc2)c(O)cc1O
InChIKey: LMPXGXWNDRJXKF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 295.85 nM (pChEMBL 6.53000020980835)
Descriptors: MW 295.34, ALogP 3.67, HBA 4, HBD 3, PSA 82.03, QED 0.69
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3ccnn3)cc1c2=O
InChIKey: WKUCZEJPWUVYSN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.31, ALogP 1.71, HBA 7, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccccc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ZLSLOZARWUIXQE-BHYZAODMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 607.8, ALogP 7.02, HBA 6, HBD 2, PSA 100.21, QED 0.15
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc([S+]([O-])c3ccccc3)cc2)O1.[I-]
InChIKey: KPHVEMVYBZLRAI-RUXQPZOXSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): N#Cc1ccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n2c1
InChIKey: LDAHGSIPSNYPMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(C)cc1C(=O)N2
InChIKey: KBULREVCYROFNX-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.55, ALogP 3.62, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(F)c1O
InChIKey: OGACTSAOCINRLN-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.22, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1Oc1ccccc1
InChIKey: HVXLNZLDGCZUGD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 305.33, ALogP 4.92, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: BCMJACCJDMVBOI-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 458.99, ALogP 4.68, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccc(O)c(I)c4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)NCCCC[C@H](C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VXJKUKUEMCMGCD-OWNSCWIHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response measured after 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1928.96
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCCCC(=O)NO)nn4)cn1c23
InChIKey: OQWYUSYVASSTHM-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 598.68, ALogP 2.21, HBA 11, HBD 3, PSA 146.85, QED 0.16
Compound (SMILES): COc1ccccc1C(=O)O[C@@H]1C[N@@]2Cc3c(cc4c(c3OC)OCO4)[C@@]13C=C[C@H](OC)C[C@H]23
InChIKey: KPQIGUOJWACERQ-UWSLFPQHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 465.5, ALogP 3.07, HBA 8, HBD 0, PSA 75.69, QED 0.49
Compound (SMILES): C[C@H](CCCNCCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: ZIDFQCKXMBCNFC-SKDPQLHHSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 566.83, ALogP 7.08, HBA 5, HBD 3, PSA 95.63, QED 0.13
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(F)(F)F)C4)C3)cnc12
InChIKey: QUBNROMVFZMLCW-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.45, ALogP 6.15, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-ILRKGFAZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4C#N)c(C)c3c2)CC1
InChIKey: WVCWAGRCNAPJQO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.52, ALogP 4.41, HBA 3, HBD 2, PSA 54.85, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(F)c4)cccn23)cn1.Cl
InChIKey: FPSSVQYWGJKCCD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4F)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: LUQNLYPRBFBNKD-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.88, ALogP 4.59, HBA 6, HBD 2, PSA 106.92, QED 0.37
Compound (SMILES): CN1Cc2ccc(Nc3ccc(Nc4ncc5c(n4)N(C)c4ccccc4C(=O)N5)cc3)cc2C1
InChIKey: GSSQNHSEHIUGDE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.55, ALogP 5.24, HBA 7, HBD 3, PSA 85.42, QED 0.38
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-FIEAQMJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in free amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(C3CCNC3)nccc12
InChIKey: QPRVMWNTKKNCLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 2.33, HBA 6, HBD 1, PSA 59.51, QED 0.92
Compound (SMILES): O=C(c1c[nH]c2ccccc12)C(NCCc1ccccc1)c1ccccc1
InChIKey: ACAMGSSSBUKFLV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.45, ALogP 4.92, HBA 2, HBD 2, PSA 44.89, QED 0.46
Compound (SMILES): CN1CCN(c2cccc(Oc3sc(S(=O)(=O)NCc4cccc5ccccc45)cc3Cl)c2)CC1
InChIKey: HUHCMXRNOWIRMW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 528.1, ALogP 5.58, HBA 6, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@@H](O)CO)nc12
InChIKey: KRIWIRSMQRQYJG-IRXDYDNUSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.47, ALogP 1.59, HBA 8, HBD 5, PSA 114.94, QED 0.38
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WSQNKFOYVTTXAE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.69, ALogP 4.46, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](O)CN1CCOCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RIRJYLIBQGFQIU-DOEKTCAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 650.54 nM (pChEMBL 6.190000057220459)
Descriptors: MW 587.71, ALogP 2.61, HBA 7, HBD 3, PSA 102.34, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(F)cc5)cc4)cccn23)cn1.Cl
InChIKey: DOPRKNQCKUHFSE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.52, QED 0.32
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2Cc1c(C)cccc1C
InChIKey: KQXMGQLEUWRUDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.61, ALogP 4.92, HBA 5, HBD 2, PSA 88.89, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCCO)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: OXKGOTBVIVIDDI-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 590.03, ALogP 2.81, HBA 9, HBD 3, PSA 152.51, QED 0.26
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIKey: RWAZIRJDFISUJH-AZUAARDMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 519.58, ALogP 2.82, HBA 7, HBD 2, PSA 109.46, QED 0.54
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3c(F)cccc3OC)ncc(-c3ccccc3)c12
InChIKey: LNTAFVKHGSPPGY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.44, ALogP 4.33, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1.Cl
InChIKey: QELJCAKIFCADIL-UQKRIMTDSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells assessed as induction of NFKappaB activity after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.53, ALogP 2.83, HBA 7, HBD 3, PSA 110.85, QED 0.54
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC3c2ccc(C(F)(F)F)cc2)ncn1
InChIKey: ZDWOQGBIAXVXGV-VPFIRPQJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.54, ALogP 4.65, HBA 7, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): CC(N1C(=O)C(=O)N(c2ccccc2F)C1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: SKPLGGPOYAWCPJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 466.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.42, ALogP 3.73, HBA 3, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)c(Cl)c1)c1ccccc1
InChIKey: AGTLUWNRKCRUBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 346.81, ALogP 3.84, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2cnccn2)cc1
InChIKey: ACONZWOERUMDPD-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 3.52, HBA 5, HBD 1, PSA 81.18, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: OAVRHILPUHUKOZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 719.01, ALogP 7.91, HBA 7, HBD 2, PSA 77.79, QED 0.04
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
InChIKey: ZPTFDKZRWABHBL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 4365.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 442.52, ALogP 3.41, HBA 6, HBD 1, PSA 94.26, QED 0.65
Compound (SMILES): COc1ccc(OCC2c3ccc(OC)cc3CC(=O)N2CCCC(F)(F)F)cc1
InChIKey: QBPOCYLWPVBMKO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.43, ALogP 4.55, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cc(-c2cnc3c(N4C[C@@H](C)O[C@@H](C)C4)snc3c2)ccc1C(=O)Nc1ccccc1
InChIKey: IJNMWWLQSAESHJ-CALCHBBNSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 > 370 nM (pChEMBL 6.432000160217285)
Descriptors: MW 474.59, ALogP 5.23, HBA 7, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): Cc1ccc(Cl)c(C)c1N1C(=O)CC(S)C1=O
InChIKey: HOYODVBSDJCCGT-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.75, ALogP 2.52, HBA 3, HBD 1, PSA 37.38, QED 0.63
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)Nc2ccccc2)c1
InChIKey: LVLNAKZYJONYRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 844.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 453.67, ALogP 7.96, HBA 3, HBD 1, PSA 47.56, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccccc3)n2)cc1
InChIKey: QYCQDQHPLJIDJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 400.49, ALogP 2.84, HBA 7, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): O=C1CSCC(=O)N1c1nnc2c3ccccc3nc(Sc3ccc(Br)cc3)n12
InChIKey: LBWKVSIMJUHOGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.38, ALogP 3.8, HBA 8, HBD 0, PSA 80.46, QED 0.32
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1cccc(Cl)c1Cl
InChIKey: HICNWFQYTBAAKO-VLUZDNMRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 7727.8 nM (pChEMBL 5.110000133514404)
Descriptors: MW 564.62, ALogP 8, HBA 4, HBD 2, PSA 62.72, QED 0.22
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC[C@@H](CF)C3)cc2F)N1CC(C)(C)F
InChIKey: SARBAHGRUSQAGP-FSQFJQELSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 517.61, ALogP 6.2, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)Nc2ccc(O)cc2)[C@H](c2ccccc2)C1
InChIKey: YHTHEHWLTPHYSR-RPWUZVMVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 375.51, ALogP 6.2, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: BIDXGMZPYDTZTP-DPWGDBROSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 596.76, ALogP 1.87, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): OC[C@@H]1Oc2cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3ccc4c(c3)O[C@@H](CO)[C@H](c3ccc(O)c(O)c3)O4)ccc2O[C@H]1c1ccc(O)c(O)c1
InChIKey: WYPMKMBPHURYGT-UJKBTJQPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using 4-methylumbelliferyl-beta-D-glucuronide hydrate as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 658.66, ALogP 4.33, HBA 12, HBD 6, PSA 176.76, QED 0.16
Compound (SMILES): Cn1nccc1CCOc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: RUZRQWYTSWEZCR-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 1.97, HBA 8, HBD 1, PSA 99, QED 0.65
Compound (SMILES): CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CCC3Cc1ccc(C(C)(C)C)cc1
InChIKey: CWFSXUCOIKZTMO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 5.32, HBA 5, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): COc1cccn2c(=O)n(CCCCN3CCN(c4cccc5sccc45)CC3)nc12
InChIKey: LZDIMLIVNXMYDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 437.57, ALogP 3.32, HBA 8, HBD 0, PSA 55.01, QED 0.42
Compound (SMILES): CCOC(=O)N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C)cc1
InChIKey: RNRHFHJXVCOVSF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 4.69, HBA 4, HBD 2, PSA 96.86, QED 0.72
Compound (SMILES): CCCCCc1cc(OC)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: XEDRMGXWQVXEAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.54, ALogP 4.26, HBA 4, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(C(=O)c2c[nH]c3ncccc23)c1F
InChIKey: DRNMNICVPBVPHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant by ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.36, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
InChIKey: ICNUFHZEIOFOEN-SANMLTNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 718.27, ALogP 4.81, HBA 6, HBD 2, PSA 105.46, QED 0.4
Compound (SMILES): O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: RAVNGAPBYNCBLO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 397.7, ALogP 5.38, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1
InChIKey: ZRPCOHHQTYPQOU-YKAGIRRDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 588.01, ALogP 6.57, HBA 6, HBD 3, PSA 125.65, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCC1CCNCC1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: RFECQGJZSWPOFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.61, ALogP 4.54, HBA 9, HBD 1, PSA 100, QED 0.36
Compound (SMILES): CCn1cc(NC(=O)OCc2cccc(Cl)c2Cl)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: IVPOEGQHAYPCOA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 588.56, ALogP 5.95, HBA 8, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: TYWGULJNBINZSA-ZWCMJBITSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV NS3/4a protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 898.99, ALogP 0.55, HBA 11, HBD 11, PSA 323.8, QED 0.05
Compound (SMILES): CCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: KXTYYTPPRXLSCY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.49, ALogP 2.1, HBA 6, HBD 1, PSA 53.4, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC3=C(c4ccccc4)C(=O)NC3=O)cc2)cc1
InChIKey: ITVKVDGDBKRJIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.43, ALogP 3.43, HBA 5, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCCO)nccn23)cc1
InChIKey: JIWXRIDKNPUWBG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.38, ALogP 1.69, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): COc1cc(-c2cc(=O)oc3c(O)c(O)ccc23)cc(OC)c1OC
InChIKey: AVJGHUOMLXVETQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): Cc1ccc(C)c(NCCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c1
InChIKey: FNOVFQXCGMSHOV-NTUVXCKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.53, ALogP 4.65, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(NCc4cccc(S(C)(=O)=O)c4)ncc3Cl)cc(OC)c2n(C)c1=O
InChIKey: AWMHWEJXBVPJOM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition FITC-labeled BCoR peptide binding to wild type human BCL6 BTB domain (5 to 129 residues) expressed in baculovirus infected Sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 587.06, ALogP 2.87, HBA 11, HBD 3, PSA 153.54, QED 0.25