lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(O)CN2CCc3cccc(C(=O)O)c32)c1
InChIKey: PKASBNFVFWUNOA-IKOFQBKESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 3, PSA 96.02, QED 0.5
Compound (SMILES): Cc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1-n1cccn1
InChIKey: HMHVCJRMBBKJSR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 573.1, ALogP 4.27, HBA 9, HBD 2, PSA 126.29, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(OCCO)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YLFFYCSPRODDOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.38, ALogP 1.5, HBA 8, HBD 2, PSA 107.67, QED 0.56
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)c3cccc(S(N)(=O)=O)c3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: SPELWQPJKAETGH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 513.61, ALogP 2.22, HBA 10, HBD 3, PSA 170.33, QED 0.35
Compound (SMILES): C=CC(=O)NC1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: RESKELIYOIZFRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.4, ALogP 1.76, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@@H]1CCCC[C@H]1O
InChIKey: QBGXAQUTKHIMNE-GHMZBOCLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src expressed in Escherichia coli BL21 using Abltide peptide as substrate incubated for 20 to 40 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.36, ALogP 3.09, HBA 8, HBD 2, PSA 111.97, QED 0.7
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C2CC2)cc(OC)c1OC
InChIKey: INODBUMZBVKPKI-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.56, ALogP 4.73, HBA 6, HBD 1, PSA 55.85, QED 0.57
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CC[C@H]12
InChIKey: RKLFSSGRLFGJPY-UKPISFLSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.52, ALogP 4.62, HBA 5, HBD 0, PSA 79.53, QED 0.62
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc[nH]1)c1ccccc1
InChIKey: DKFDECDMJFWAFT-UONOGXRCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 2.17, HBA 4, HBD 2, PSA 87.32, QED 0.9
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(-c3ccco3)cc2Cl)C1
InChIKey: OXMXAGRNIUSNGG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 595.55, ALogP 4.05, HBA 5, HBD 2, PSA 125.95, QED 0.52
Compound (SMILES): CN(CCO)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZSYAODJTOSWJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (668 to end residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 2 hrs followed by EGF stimulation and measured after 30 mins by TMB peroxidase substrate based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.25, ALogP 3.56, HBA 5, HBD 2, PSA 61.28, QED 0.72
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4c(C)noc4C)c3)cc2c1=O
InChIKey: ISNDOUQTMXJGQR-CYBMUJFWSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 526.58, ALogP 2.25, HBA 10, HBD 2, PSA 158.31, QED 0.35
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccccc3Cl)CC2c2ccc3ccccc3c2)cc1)N1CCOCC1
InChIKey: JGZMDMVOHYNTPP-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 15580 nM (pChEMBL 4.809999942779541)
Descriptors: MW 496.01, ALogP 6.32, HBA 4, HBD 0, PSA 45.14, QED 0.33
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(O)CNC(C)(C)C)cc1.Cl
InChIKey: VYBHMNJMPQBEKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 280.37, ALogP 2.17, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)CC2)c(-c2ccc(S(=O)(=O)N[C@@H](C(C)(C)C)C(F)(F)F)c(Cl)c2Cl)s1
InChIKey: SFNXQUTWLUEVKO-QHCPKHFHSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 691.6, ALogP 5.45, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): CN(C1CCCCC1)C1CCOCC1
InChIKey: DEZUHHGUZRMLAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.32, ALogP 2.43, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc(F)ccc12
InChIKey: XFZRXHPMALBAIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): O=c1n(Cc2cc3ccc(Cl)cc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: WITHOBURGRKGEF-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 410.91, ALogP 3.96, HBA 6, HBD 1, PSA 64.98, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: QZEDVYATOGNVJL-FMIVXFBMSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP 2.64, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
InChIKey: XOLYNCLYMBLPIW-ZVIVXHKUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.48, ALogP 2.91, HBA 3, HBD 2, PSA 35.5, QED 0.81
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc(Cl)c4)cc3c2=O)c1
InChIKey: HUGJKZRIYIWAGB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 4.23, HBA 6, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1(C)CC1
InChIKey: MSDVUBZPLFKQFG-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 365.44, ALogP 1.59, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CCN(CC(C)C)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: ZLLJGRVCLRCMID-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 647.57, ALogP 4.96, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C2CCOCC2)c1
InChIKey: LEQNBKIUGXBMTP-RUZDIDTESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.63, ALogP 2.82, HBA 5, HBD 1, PSA 82.19, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cc-2ccn1
InChIKey: HWWPEQUIKVTKQH-VFRFXQOFSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 599.03, ALogP 7.24, HBA 6, HBD 2, PSA 109.86, QED 0.31
Compound (SMILES): CC1CCC2(C)c3[nH]c4ccccc4c3CCN2C1
InChIKey: HBGSSXPVPKMKAU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at recombinant human full-length LPA1 receptor expressed in dhfr- deficient CHO cells assessed as increase in intracellular calcium flux measured for 1 min by fluo-3AM dye based FLIPR assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 254.38, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: XIKOWUNWIVBZIV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.55, ALogP 5.47, HBA 5, HBD 0, PSA 43.82, QED 0.52
Compound (SMILES): COc1cc([C@H]2CC[C@@H](C(N)=O)N2)ccc1OCc1ccccc1F
InChIKey: SNOYMERIIZYNOF-CVEARBPZSA-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.39, ALogP 2.69, HBA 4, HBD 2, PSA 73.58, QED 0.84
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21
InChIKey: CAIZEMRPVOVGGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.49, ALogP 2.95, HBA 7, HBD 2, PSA 107.53, QED 0.66
Compound (SMILES): Cc1ccc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3cc(F)ccc3F)c2c1
InChIKey: ANCFDUSUSXLHBJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.52, ALogP 3.85, HBA 5, HBD 2, PSA 101.03, QED 0.42
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AWPNCYPNCSCZFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 831.94, ALogP 3.09, HBA 15, HBD 4, PSA 220.93, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(Cl)c(Cl)c3)CCOCC2)cc1
InChIKey: CGLPZYKBXZPGKO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.27, ALogP 3.8, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5cnccc5c4)=CC[C@@H]32)C1
InChIKey: RWSXIHRECONNPV-HUJRVBEYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of biotinylated ligand binding to wild-type human partial length CDK8 (M1 to T360 residues) expressed in Escherichia coli BL21 measured after 1 hr by kinomescan assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.66, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.[I-]
InChIKey: HERDQXDYIAMKFW-DEXIKXDTSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.43, ALogP 3.59, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): COc1c(O)c(O)cc(C)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: FIGCWERMIWBURQ-OUBUNXTGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 358.52, ALogP 6.38, HBA 3, HBD 2, PSA 49.69, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccccc1Cl
InChIKey: IYBIXVGYRZOSKF-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: CTHJPSUBSCTMHA-OWZKRDHZSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): CCc1ccc(-c2noc([C@@H]3CC4(CC4)CN3C(=O)[C@@H](CC(=O)NO)CC3CCCC3)n2)cc1
InChIKey: HPSSPNDCIYPRGH-RTWAWAEBSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.58, ALogP 4.44, HBA 6, HBD 2, PSA 108.56, QED 0.44
Compound (SMILES): Cc1cn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIKey: RLBSTAFRIPOFEZ-YTTGMZPUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.72, ALogP 5.92, HBA 8, HBD 3, PSA 131.06, QED 0.19
Compound (SMILES): O=C(O)C1CCN(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YFQDFLNYWPENSQ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.12, ALogP 2.9, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: UPOBHYAWQQUJIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 487.54, ALogP 3.77, HBA 5, HBD 4, PSA 129.97, QED 0.21
Compound (SMILES): N#Cc1cnc(-c2ccnc3[nH]ccc23)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1
InChIKey: CUUSXHFSMFZOJP-ROUUACIJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 84.73, QED 0.56
Compound (SMILES): OCCCCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: MJXWPWYXCVTZGQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.45, ALogP 4.6, HBA 5, HBD 2, PSA 63.61, QED 0.57
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(C#N)cc4)c(C)c3c2)CC1
InChIKey: KSEXEYIAEJTYMJ-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.52, ALogP 4.41, HBA 3, HBD 2, PSA 54.85, QED 0.7
Compound (SMILES): COc1cccc2c1NC(C(=O)O)C1CCCC21
InChIKey: BGTVMDCLIVIRLC-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.46, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COC(=O)C1CCCN1Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: WGCWHZSIAJDMBO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 407.4, ALogP 2.21, HBA 7, HBD 0, PSA 81.5, QED 0.48
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](C(=O)O)[C@H](C)O)cc2Cl)cccc1-c1ccccc1
InChIKey: HQLXLYKMGOZHJV-GHRAFVERSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 571.07, ALogP 6.27, HBA 6, HBD 3, PSA 111.81, QED 0.18
Compound (SMILES): O=C(O)C1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIKey: FPZPMWPWUUKLAI-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.23, ALogP 2.62, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)c(F)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: PNMBXNBPCQJYOO-QEHVHNPHSA-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 684.9, ALogP 6.72, HBA 6, HBD 2, PSA 86.9, QED 0.23
Compound (SMILES): CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: SUWQILGSQSOVBF-UGKGYDQZSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.5, ALogP 4.84, HBA 3, HBD 2, PSA 65.56, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: ZDSKXOHRNJDALA-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 380.4, ALogP 3.46, HBA 4, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCC5CCCCC5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GWROYBPWASJEAK-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 576.78, ALogP 7.54, HBA 5, HBD 1, PSA 54.82, QED 0.28
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: GUBOXFWNNXSQNH-SVGFKBNWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using midazolam as substrate
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 466.43, ALogP 2.07, HBA 7, HBD 1, PSA 90.45, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccccc4)cc3)CCCC2)cc1
InChIKey: GAVUTUUQCLQTQH-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.48, ALogP 4.92, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: KWMPBNRKPTVPTE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 518.54, ALogP 6.06, HBA 5, HBD 1, PSA 71.25, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: SLIIQFIECPRWSD-KPZWOUCOSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to CBX1 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1067.26
Compound (SMILES): C#CCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1
InChIKey: YJGQQJPEEYBAQU-XGCWNURASA-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 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 481.56, ALogP 5.23, HBA 3, HBD 1, PSA 31.5, QED 0.49
Compound (SMILES): CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NC34CCC(COc5ncc(-c6ccnc7[nH]ncc67)cc5C)(CC3)CC4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=C([O-])C(F)(F)F
InChIKey: QFQCUPMAEYXRIF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Binding affinity to human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells by fluorescence polarization assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1003.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: KZKUPLXNZUSSEC-BSTKQMRCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 604.83, ALogP 8.65, HBA 4, HBD 2, PSA 100.9, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)o1
InChIKey: GOUDVMWLWAFVMC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 229.19, ALogP 2.73, HBA 4, HBD 1, PSA 84.96, QED 0.54
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Cc3ccccc3)cc2)CO1.[I-]
InChIKey: BPZCQQKODJNKRW-MUCZFFFMSA-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 326.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.78
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(F)cc2F)cc1)c1cc(O)c(O)c(O)c1
InChIKey: HDEUYXJUPWSVEW-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation incubated for 3 days by thioflavin T based fluorescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.34, ALogP 3.59, HBA 5, HBD 5, PSA 118.89, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: UVJKKKIWFDQRIO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 639.63, ALogP 4.29, HBA 8, HBD 1, PSA 143.41, QED 0.25
Compound (SMILES): O=C(NCc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1)[C@@H]1CCCN1Cc1ccccc1
InChIKey: MEZKEQMOMKMKDO-VWLOTQADSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.56, ALogP 3.73, HBA 6, HBD 2, PSA 96.03, QED 0.39
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H]3CCNC[C@H]3O)nc12
InChIKey: FBEPFTDQWOUNNC-QZTJIDSGSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 2.6, HBA 7, HBD 4, PSA 86.51, QED 0.53
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1
InChIKey: DSGMMOPUXYSDKE-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 608.74, ALogP 5.03, HBA 9, HBD 0, PSA 112.43, QED 0.29
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
InChIKey: AFQLKTLRLYBKDE-RSXGOPAZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.13, ALogP 4.18, HBA 7, HBD 2, PSA 105.04, QED 0.49
Compound (SMILES): CC(Oc1cc(-c2cc3ccccc3[nH]2)cnc1N)c1cc(F)ccc1Cl
InChIKey: LRCPQZOOHFQMPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.84, ALogP 5.74, HBA 3, HBD 2, PSA 63.93, QED 0.47
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccoc1
InChIKey: PTMLGLYYKVHBQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 331.28, ALogP 2.3, HBA 7, HBD 2, PSA 129.41, QED 0.5
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC3CC3C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZVYHMKPFTBNVEA-UNXYVOJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 629.51, ALogP 3.94, HBA 7, HBD 3, PSA 128.7, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(Cc4cccc(C(F)(F)F)c4)C3=O)cc2)CC1
InChIKey: SGAHOOPDVCEGAI-ZHZULCJRSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.59, ALogP 4.49, HBA 5, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2)on1
InChIKey: BLBJIZKUMWFYEE-LDADJPATSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 291.31, ALogP 3.11, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): C[C@@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CHZOSMYJXWQSAS-HCOMASKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 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 by FRET based assay
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 582.6, ALogP 2.89, HBA 7, HBD 5, PSA 147.4, QED 0.23
Compound (SMILES): OCCCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Br)cc2)c(F)c1
InChIKey: UQODPKYKLBAFHR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.27, ALogP 6.04, HBA 3, HBD 1, PSA 34.39, QED 0.41
Compound (SMILES): Oc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: QYXZTBGZHFSRNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.9, ALogP 4.42, HBA 5, HBD 1, PSA 53.66, QED 0.73
Compound (SMILES): CC[C@@]12C=C(CNC(=S)Nc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: VZDPVDKCYZRUQJ-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 = 64670 nM (pChEMBL 4.190000057220459)
Descriptors: MW 442.63, ALogP 5.57, HBA 3, HBD 2, PSA 32.23, QED 0.52
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccc[se]4)c3)cc1CC2
InChIKey: WVDCLKDZJSPZRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 645.59
Compound (SMILES): O=S1(=O)CCN2CCNCc3ccc(Cl)c1c32
InChIKey: UIMCSPQRYWSTCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 272.76, ALogP 1.04, HBA 4, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): C[C@H](CCCNCc1ccccn1)[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: XKKWYKBUGVUDQA-OXQNSESWSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.79, ALogP 6.52, HBA 4, HBD 3, PSA 65.38, QED 0.29
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)sn1
InChIKey: OEAFCPTWSOXDBU-DRXBFXEBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.48, ALogP 4.78, HBA 8, HBD 1, PSA 67.58, QED 0.5
Compound (SMILES): Cn1c(=O)nc2[nH]nc(-c3ccccc3)nc-2c1=O
InChIKey: NVBYFWGBTBIMQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 7626 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.24, ALogP 0.03, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): Cc1cccc(COc2ccc3cc(C(=O)NCCn4ccc(=O)c(O)c4C)c(=O)oc3c2)c1
InChIKey: CWHQWRHOEGFMOM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.49, ALogP 3.29, HBA 7, HBD 2, PSA 110.77, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccc1F
InChIKey: WDKDULZYHWXVIZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.53, ALogP 3.83, HBA 8, HBD 2, PSA 121.36, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: NCJACZWANLIGQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.11, ALogP 6.68, HBA 7, HBD 1, PSA 84.18, QED 0.23
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cc(Cl)ccc2Cl)cc(OC)c1OC
InChIKey: SFSFYCBCVSQIDZ-LDLYASANSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.46, ALogP 4.77, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1
InChIKey: VRPQHRSATFUUKX-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.93, ALogP 1.97, HBA 11, HBD 1, PSA 133.17, QED 0.36
Compound (SMILES): FC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32
InChIKey: SDJMEHUUEVLBHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.17, ALogP 3.41, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)c4cccs4)nn3c2)cc(C)c1O
InChIKey: MEIUUTQJPQBJPZ-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 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.43, ALogP 4.03, HBA 6, HBD 2, PSA 79.52, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](c2c[nH]c(-c3ccc4ccccc4c3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRUXFQSZTNCMBM-SFFUCWETSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa using Glc-1-P as substrate incubated for 15 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.38, ALogP 0.74, HBA 6, HBD 5, PSA 118.83, QED 0.47
Compound (SMILES): N.Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1
InChIKey: DIICMVWIQKIYQM-DGUBOJIQSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Displacement of pyrene-labeled 7-methylguanosine-pentaphosphate probe from murine eIF4E assessed as decrease in fluorescence intensity incubated for 15 mins by fluorescence assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 595.55, ALogP 0.47, HBA 10, HBD 6, PSA 207.71, QED 0.1
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)[C@@H]2CCCO2)c1=O
InChIKey: MGNOAIMBMHVFHF-DEOSSOPVSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 531.61, ALogP 2.64, HBA 8, HBD 2, PSA 118.69, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/CCCCCN(C)Cc1ccccc1)OC2=O
InChIKey: WHYYJDIDWYSXOY-BKUYFWCQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 395.5, ALogP 4.91, HBA 5, HBD 0, PSA 48, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: PGTVKKLHFBLXOX-XCZPVHLTSA-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 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): N#CN1CC(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIKey: BVVWMNPXHULQIS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 332.32, ALogP 4.05, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cccn2C)C1
InChIKey: PNJROLLRVMVIDM-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 254.38, ALogP 3.11, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: YQXDFRDKAUUILW-YJXWTMGESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of proMMP2 activation in human WM115 cells assessed as reduction in MMP2 activity at 0.1 nM to 1 uM incubated for 24 hrs by gelatin zymography
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 947.07, ALogP -0.62, HBA 13, HBD 9, PSA 321.54, QED 0.1
Compound (SMILES): N#Cc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: QHZPFCDQBXAXJF-VCHYOVAHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 289.3, ALogP 2.2, HBA 4, HBD 2, PSA 93.93, QED 0.57
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: OMKWOWIQHYYMJG-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.54, ALogP 4.37, HBA 7, HBD 2, PSA 82.62, QED 0.62
Compound (SMILES): CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1
InChIKey: KJSIIAIZHJYKDK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 308.34, ALogP 3.43, HBA 4, HBD 3, PSA 86.32, QED 0.69