lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC3CC3)cc2)c1C#N
InChIKey: SITWLMHTJSBMSX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.47, ALogP 2.7, HBA 7, HBD 2, PSA 124.82, QED 0.69
Compound (SMILES): COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: DJALKUGYYJNJCA-ZHJKUISPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 795.01, ALogP 5.08, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: NMKMBFYQBPRNQJ-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 671.85, ALogP 6.94, HBA 9, HBD 2, PSA 124.04, QED 0.11
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NCc3ccccc3)c12
InChIKey: NCTWOUCSFCSFJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 3.35, HBA 5, HBD 3, PSA 92.93, QED 0.57
Compound (SMILES): N=c1cc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n2[nH]c(=S)sc2n1
InChIKey: GUXMTLYEMORPHS-UHFFFAOYSA-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 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.53, ALogP 2.87, HBA 9, HBD 4, PSA 128.03, QED 0.36
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: VBQXBPNOQLASRB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 564.58, ALogP 5.13, HBA 6, HBD 1, PSA 58.28, QED 0.35
Compound (SMILES): CCc1cncc2c(-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)cccc12
InChIKey: IIKPEYATRJQMQZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.51, ALogP 3.92, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: VXFVIHCJWHABIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): O=C1Cc2ccccc2CN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: QXADTGVROHTMSZ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 15222 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.43, ALogP 4.02, HBA 3, HBD 1, PSA 45.47, QED 0.56
Compound (SMILES): CC(C)C1C(=S)Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]1[O-]
InChIKey: BWEJNCDFWWGOGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.87, ALogP 4.47, HBA 2, HBD 1, PSA 38.1, QED 0.5
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccco2)SC1=S
InChIKey: NUHNQEYXVARRNE-VURMDHGXSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 283.33, ALogP 1.96, HBA 5, HBD 1, PSA 70.75, QED 0.67
Compound (SMILES): O=C([C@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: NOTZGYQAOBWBNX-JOCHJYFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.38, ALogP 4.97, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): C=C1C[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]32C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIKey: GTEJJXOFLPCZGJ-DJFMQIRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.53, ALogP 3.04, HBA 8, HBD 1, PSA 124.04, QED 0.35
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIKey: VSYZSIMFYNNVAK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 383.44, ALogP 4.17, HBA 5, HBD 0, PSA 57.23, QED 0.78
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Br)cc2)c(F)c1
InChIKey: ZQPBNHSOTMBGRW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 504.25, ALogP 6.13, HBA 3, HBD 1, PSA 51.46, QED 0.39
Compound (SMILES): CCc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIKey: ZBXLSQCHXHHENB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.4, ALogP 5.33, HBA 4, HBD 1, PSA 64.35, QED 0.47
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: NSVSDYCWRPBVAF-PTNGSMBKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s immunoproteasome beta5 chymotrypsin-like activity in human spleen using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.38, ALogP 2.96, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: KHKTWLOLJRTQKP-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.62, ALogP 3.6, HBA 10, HBD 3, PSA 119.04, QED 0.49
Compound (SMILES): CC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C(=O)C1
InChIKey: LFXGWFKCPKGROF-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): Cc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GCMCSVGUGUDELR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 493.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCCCCC(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PJDKVHXZLHUPET-QUSBNXTPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 783.02, ALogP 3.62, HBA 8, HBD 7, PSA 220.26, QED 0.11
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: HEZHWIHFWYPABN-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.28, ALogP 7.11, HBA 5, HBD 1, PSA 73.59, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CCC(=O)C2)cc1
InChIKey: SCTHVXNZJOICRG-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 539.68, ALogP 5.63, HBA 5, HBD 0, PSA 79.28, QED 0.36
Compound (SMILES): O=C(NNC(=O)c1ncccc1O)c1ccc(Cl)cc1
InChIKey: DBMKLEQAAFATQO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 291.69, ALogP 1.52, HBA 4, HBD 3, PSA 91.32, QED 0.73
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)O)cc3)nc2c1
InChIKey: ZYCYIWWMQMEHKE-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.3, ALogP 5.91, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: LQEPRVHNDMBUPF-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 465.3, ALogP 4.27, HBA 5, HBD 1, PSA 87.9, QED 0.66
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(O)cc3)nc2c1
InChIKey: TYNVVTZIRIMNQQ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.29, ALogP 5.91, HBA 5, HBD 2, PSA 84.59, QED 0.4
Compound (SMILES): Cc1cc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc(O)c1C(=O)O.[Br-]
InChIKey: QTVALFIHTCJQIA-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 611.78, ALogP 9.06, HBA 3, HBD 2, PSA 66.76, QED 0.08
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: GSLCJCBURXKYPH-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.63, ALogP 3.1, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GJJYDKIRDHZBBF-JXUPBUBRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1503.84
Compound (SMILES): CCN1CCc2cc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: NDQPEKJCVSIVHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.55, ALogP 5.78, HBA 6, HBD 1, PSA 58.87, QED 0.41
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccccc4)c3=O)cc2)ccn1
InChIKey: ASDPCMCMYGUYRD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12.53 nM (pChEMBL 7.900000095367432)
Descriptors: MW 505.53, ALogP 4.58, HBA 7, HBD 2, PSA 115.21, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1CNCCOc1cc(F)ccc1Cl.Cl
InChIKey: CZCRIDDUBWHIFK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.28, ALogP 3.7, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(CCN)CC1
InChIKey: ACWOWTRNWOHCCC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 475.66, ALogP 1.53, HBA 8, HBD 3, PSA 92.84, QED 0.31
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: HNYMSNLTGLZUSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 500.62, ALogP 4.53, HBA 4, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#Cc5ccccc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ADMHKHQPHKGFMH-FJUSXIJUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 566.83, ALogP 8.73, HBA 3, HBD 0, PSA 43.37, QED 0.19
Compound (SMILES): COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: ROMAHJZEHBXJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 493.56, ALogP 4.8, HBA 8, HBD 1, PSA 80.99, QED 0.4
Compound (SMILES): COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1
InChIKey: RNAZYXXOZJZLCE-FMIVXFBMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.68, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(C)[C@@H]1N=C(C2CCCCC2)c2cc(Cl)ccc2NC1=S
InChIKey: HNPRFWJDWOXQLH-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.92, ALogP 5.49, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(N4CCCC4=O)cc3)n2)cc1
InChIKey: ZNJXWHLHXANHJR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.51, ALogP 3.31, HBA 5, HBD 1, PSA 70.47, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc6ccccc6n5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AIKCFJDECWYUSV-LFYIMMODSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 562.66, ALogP 4.14, HBA 6, HBD 2, PSA 90.73, QED 0.58
Compound (SMILES): CC[Si](CC)(CC)c1ccc(N2[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1
InChIKey: CZTPXCSBMCSWAB-WSXNHISWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 952.28
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5sccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: QVLFEWNYZXVCHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human HPK1 (1 to 346 residues) after 30 mins in presence of ATP by indirect ELISA
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 380.48, ALogP 2.47, HBA 6, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: YQNDSSWLPSRYLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation preincubated for 1 hr followed by NECA induction measured after 5 mins in presence of [3H]cAMP and bovine cAMP-binding protein by liquid scintillation counting method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.47, ALogP 2.19, HBA 6, HBD 3, PSA 121.87, QED 0.39
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2cccc(-c3ccccc3)c2)SC1=S
InChIKey: ZRWKOPIQBIOADA-FOWTUZBSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 4.03, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1
InChIKey: BRZXXIFFAPRYRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCCC2)n1
InChIKey: FIERAUFIUGYTJR-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.53, ALogP 3.18, HBA 8, HBD 1, PSA 111.3, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cc2cccnc12
InChIKey: ZPUFQWDKWXLIQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.34, ALogP 4.35, HBA 5, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(CC4CCCC4)c4nc(NC)ncc34)cn2)CC1
InChIKey: CXNXNSYZZDJASK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.57, ALogP 3.26, HBA 8, HBD 1, PSA 75, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1
InChIKey: LNUWPMFROIHGLW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.36, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCN1CCC(CN2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: MHLBNFOXWPVYTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HOXJALLOIZYNAG-PGCNSEADSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1864.28
Compound (SMILES): O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XRLPSAYLYDMYGX-UETKAVOHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using H3(1 to 21)K9 after 60 mins by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.32, ALogP -0.29, HBA 8, HBD 5, PSA 149.82, QED 0.45
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(O)cc2OC)cc1OC
InChIKey: OCLYKFCEQYXXIJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 316.35, ALogP 3.4, HBA 5, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): CN(C)CCN(C)N(Cc1ccncn1)C1CCCc2cccnc21
InChIKey: GVSCHAAKHKSNHD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 340.48, ALogP 2.16, HBA 6, HBD 0, PSA 48.39, QED 0.72
Compound (SMILES): CC(C)(C)N1CCN(c2nc(Cl)c(Cc3ccccc3)n(CC(=O)Nc3ccccc3C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2=O)C1=O
InChIKey: BQLWVTZDOJAMPH-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 745.18, ALogP 5.3, HBA 8, HBD 2, PSA 150.78, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NCC=NO)OCc1ccccc1
InChIKey: GEISBDMOLKTFDG-KRWDZBQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 355.39, ALogP 2.1, HBA 5, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1)c1ccccn1
InChIKey: BMBIKZHGTPMMMM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.25, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(-c4cncc(C(F)(F)F)c4)nn23)CC1
InChIKey: FGDKWPNKPDYNCE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.45, ALogP 2.14, HBA 7, HBD 0, PSA 83.7, QED 0.62
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cc(C)ccc3C)CC2)ccc2c(C)cc(=O)oc12
InChIKey: SGZIUEWNZBZNCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.56, ALogP 4.51, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): O=c1oc(-c2c(F)cccc2F)nc2cc([N+](=O)[O-])ccc12
InChIKey: NYMLARLMSVMPLI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor/factor 7a (unknown origin)-induced factor 10 activation using S-2765 as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 304.21, ALogP 3.04, HBA 5, HBD 0, PSA 86.24, QED 0.54
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: LUCNFWPLWYFURI-AZKQZHLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 580.11, ALogP 5.87, HBA 5, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)C(=O)C2)c1ccccc1
InChIKey: IXVWXMHLIKJMLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 370.41, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2cccc(Br)c2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1cccc(Br)c1
InChIKey: CMHZFBFUKIIWSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 76.64 nM (pChEMBL 7.119999885559082)
Descriptors: MW 704.42, ALogP 5.44, HBA 6, HBD 0, PSA 108.9, QED 0.26
Compound (SMILES): Cn1ncc2c(=O)n(-c3cccnc3)c(SCc3cccc(F)c3)nc21
InChIKey: PDPPOKCFTQHJIM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.41, ALogP 2.95, HBA 7, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O
InChIKey: VOVIDOXRASTPAZ-DNUCUXLKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 559.54, ALogP 0.8, HBA 12, HBD 4, PSA 186.54, QED 0.24
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5cccc(C)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: MQAGCLXEIBRDCG-FPXNKKITSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-OYRHEFFESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphorylation at ser40 residues after 7 hrs by Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: JVAKWUYUZCOCKR-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.53, ALogP 2.89, HBA 6, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCCCc2ccccc21
InChIKey: IFDJPSALQGUKIU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.23, ALogP 4.27, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=S
InChIKey: XUFNHXFBBYRNRK-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.9, ALogP 4.98, HBA 2, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(C3CC3)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: LXONXVSBSZHIQK-ZXDNMGRFSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 556.58, ALogP 6.19, HBA 4, HBD 1, PSA 87.15, QED 0.42
Compound (SMILES): CCOc1c(OC)cc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: DRSHJEXKZDUEMK-AATRIKPKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CC(C)OC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JACKMMBJJYJTEF-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.48, ALogP 5.66, HBA 5, HBD 2, PSA 85.89, QED 0.5
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1
InChIKey: IWTLAWBVHAKVEZ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 479.37, ALogP 6.16, HBA 5, HBD 0, PSA 60.25, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1
InChIKey: DKRBCZRLAIEHLG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.45, ALogP 3.41, HBA 6, HBD 0, PSA 83.52, QED 0.52
Compound (SMILES): CC(c1ccc(F)cc1)c1nc(NC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)no1
InChIKey: UFYUNPYKVXIOAF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.57, ALogP 5.85, HBA 7, HBD 2, PSA 127.32, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(Oc3ccccc3)cc2)NC(=S)N1c1cccc2ccccc12
InChIKey: ZZBSRQUZLICZIS-QJOMJCCJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20s immunoproteasome beta2 trypsin-like activity in human spleen using Boc-Leu-Arg-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 422.51, ALogP 5.89, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): CC1CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2n1Cc1ccccc1
InChIKey: PPJUMJRAKDYRLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 26640 nM (pChEMBL 4.570000171661377)
Descriptors: MW 465.59, ALogP 6.7, HBA 4, HBD 0, PSA 48.3, QED 0.43
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3Br)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H](Br)[C@@H]2Br
InChIKey: RHKPAYVCJYVZSL-UPDVKXNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 597.09, ALogP 4.27, HBA 6, HBD 1, PSA 85.97, QED 0.39
Compound (SMILES): CO/N=C(\COc1ccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)cc1)c1ccccc1
InChIKey: IOWUPIZKNBUFMG-WJTDDFOZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 469.52, ALogP 3.55, HBA 7, HBD 1, PSA 111.49, QED 0.34
Compound (SMILES): CCOc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MSZMVEAFXGQFLC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.91, ALogP 4.52, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCc1ccccc1)C2
InChIKey: UMMGKEQHDBVJNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 33.74 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.31, ALogP 4, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)[nH]c2c1
InChIKey: WULYTHUJNLTCTB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.51, ALogP 2.12, HBA 10, HBD 3, PSA 121.7, QED 0.35
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N(C)C)c1
InChIKey: ARXMXGHDXSLZIO-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 477.64, ALogP 4.05, HBA 8, HBD 1, PSA 78.66, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c(C(F)(F)F)cccc23)CC1
InChIKey: XRCRHLRICYXHIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 572.51, ALogP 6.93, HBA 3, HBD 1, PSA 65.54, QED 0.27
Compound (SMILES): O=C(CCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BODNUZPNDJWUMW-ONAGSAGBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 683.66, ALogP 1.37, HBA 10, HBD 6, PSA 157.04, QED 0.18
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21
InChIKey: DSSKUVUQTGKPGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 5562 nM (pChEMBL 5.25)
Descriptors: MW 518.62, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: FOUWVAHUAQGPHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.6, ALogP 4.13, HBA 5, HBD 0, PSA 80.54, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccccc3Br)nc3ccccc32)c1
InChIKey: HBNVWCQXRMNDOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 15740 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.4, ALogP 4.67, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccnc(OC(F)F)c4)C3)ccc2n1
InChIKey: PDKJRBDJSDOOQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.41, ALogP 3.47, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1
InChIKey: OLERVUUNEGIAOP-LFYBBSHMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: FIONBIHHASHFTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.48, ALogP 3.8, HBA 6, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CN(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: IDHSAPXWODEGPZ-HSZRJFAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 519.62