lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(C(=O)c2c(N)n(-c3c(C)ccc(O)c3C)c3nc(C)c(C)nc23)CC1
InChIKey: ICSVTFIDPVJNMA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 2.25, HBA 7, HBD 2, PSA 117.58, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: CDCZEODROWANHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 434.93, ALogP 3.18, HBA 6, HBD 2, PSA 115.04, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(=O)O
InChIKey: VZGTXXFIKQCWAW-SQYBQQIASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4592.14
Compound (SMILES): C[C@@H](n1ccc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: AMAXMPGETNADCS-LRTDBIEQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 430.84, ALogP 3.67, HBA 6, HBD 1, PSA 72.94, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): OC[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-OAQYLSRUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VCCTVLIVCOLBAQ-DXNKSRIJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 4322.8
Compound (SMILES): COc1ccc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: TXAJFZDKCXSIMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 3924 nM (pChEMBL 5.409999847412109)
Descriptors: MW 457.53, ALogP 4.78, HBA 7, HBD 2, PSA 112.25, QED 0.27
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(F)c2)CCCCC1
InChIKey: LQBWKBBRFXVJAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.5, ALogP 4.49, HBA 2, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUSGWUPZVRFBOU-XZOQPEGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2920.33 nM (pChEMBL 5.539999961853027)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl
InChIKey: WTVSPZZCFUBMMC-ZAGWXBKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 412.29, ALogP 3.03, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-n2cc(CNc3ccccc3Cl)c3ccccc32)s1
InChIKey: BBYNZVFTDPYKEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.87, ALogP 5.66, HBA 4, HBD 2, PSA 54.26, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NCC3(C)COC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LELFJXCKCAHVNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 612.76, ALogP 4.82, HBA 9, HBD 2, PSA 120.14, QED 0.23
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(-c4noc([C@@H]5CCCN5)n4)cc3)ccc12
InChIKey: ZYUWUZNGUBBOMI-IBGZPJMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by absorbance based microplate reader
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.44, ALogP 4.15, HBA 7, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCC(=O)O)nn3)CN2C1=O
InChIKey: BXJJBQWOZVLBPK-SQASVEABSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1230.4
Compound (SMILES): CC1=C(NCCCCNC(=O)CS)C(=O)c2ccccc2C1=O
InChIKey: CYCPIPQMBJSDFZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using aminoluciferin-conjugated histone 4 derived acetylated lysine peptide as substrate incubated for 30 mins by bio-luminogenic assay
Measurement: IC50 = 30050 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.42, ALogP 1.76, HBA 5, HBD 3, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(Cl)cc2)CCCCC1)Oc1ccccc1
InChIKey: CWPJUPCOMWMTBP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 4.77, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCc3ccccc32)n1
InChIKey: ZJPTZZNBFUIMMM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.75, ALogP 2.68, HBA 5, HBD 1, PSA 75.55, QED 0.85
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)C(C)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: WBVYPYCBLRJADB-WYYRYWFOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged recombinant human BRD4 BD1 expressed in Escherichia coli incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 122.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 941.97, ALogP 7.57, HBA 16, HBD 3, PSA 184.75, QED 0.1
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCO)c2n1
InChIKey: UVHROCOTLFWAFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.89, ALogP 3.52, HBA 7, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): O=C1[C@H](c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: LRRPIBUIIULUHS-NHCUHLMSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.47, ALogP 2.2, HBA 8, HBD 0, PSA 102.68, QED 0.57
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(Cl)cc2)c(O)cc1O
InChIKey: MDIRNSZONAJFHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 328.8, ALogP 4.73, HBA 4, HBD 2, PSA 58.28, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1noc2cc(NC(=O)NCc3cnco3)ccc12
InChIKey: JFPUPZATTCTFJD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of N-terminal His-tagged human NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrates incubated for 15 mins in presence of ATP by fluorescence based spectrometer analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.37, ALogP 2.62, HBA 6, HBD 2, PSA 113.5, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: XITIAKGTWQXZOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.73
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: XFKUCIHRJOFNKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.27, ALogP 3.9, HBA 6, HBD 1, PSA 103.6, QED 0.29
Compound (SMILES): N#Cc1cccc(CN2CCC=C(C(=O)NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: WFISMZGRGBWALP-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human ClpP expressed in Escherichia coli assessed as dissociation constant by ITC method
Measurement: Kd = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.42, ALogP 4.03, HBA 3, HBD 1, PSA 56.13, QED 0.83
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCOCC3)nc2)c(F)c1
InChIKey: HGFCBWTXBVXREP-TVSCDJBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfap-henazolum as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.41, ALogP 1.87, HBA 7, HBD 1, PSA 87.49, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccncc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: JVHGKFNQHBVRNK-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.34
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCC2=[N+]3C(C=C2)Cc2c(C)cc(C)n2[B-]3(F)F)cc1)c1ccccc1
InChIKey: JLHBQMBSEZIRAO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ERbeta (unknown origin) by renilla luciferase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 734.74
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1P(C)(C)=O
InChIKey: NDNFTXRKDTYKEM-GJPUVDBCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.45, ALogP 3.68, HBA 4, HBD 1, PSA 90.27, QED 0.36
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1Cl)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: WLYAFZBPJJNHND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.89, ALogP 1.91, HBA 6, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: JJBPKZHFCXLTPW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 488.35, ALogP 6.1, HBA 4, HBD 5, PSA 110.52, QED 0.21
Compound (SMILES): CO[C@H]1C[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)cc4c32)C1
InChIKey: QBXNJMCSVGEQDI-YHBQERECSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.63, ALogP 4.55, HBA 8, HBD 0, PSA 74.41, QED 0.33
Compound (SMILES): C[C@H]1CN(C2CCN(c3ncccc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FZHVLPHRKGHOPX-JXFKEZNVSA-N
Target: Chitinase-3-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15782
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L2 expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: IODWOBIUCMOQJZ-BQYQJAHWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human sEH (1 to 555 residues) using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.57, ALogP 4.98, HBA 4, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): COc1ncc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: XLOXTXXFLHSKFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 509.54, ALogP 5.56, HBA 7, HBD 2, PSA 112.25, QED 0.28
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4c(Cl)cccc34)nn2)nc(N)n1
InChIKey: LBNIEUCXQWFRHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 440.9, ALogP 4.35, HBA 7, HBD 2, PSA 122.09, QED 0.43
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZLTFGXXRHRIKSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.43, ALogP 1.42, HBA 6, HBD 2, PSA 128.7, QED 0.6
Compound (SMILES): NC1CCc2cc(Cl)ccc2-n2c1nnc2[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: YQHWWYDCVBLHAR-KSVBBAIVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.92, ALogP 4.37, HBA 6, HBD 1, PSA 78.85, QED 0.69
Compound (SMILES): CCOc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCC)cc2)cc1
InChIKey: SIHWTOHACOGWLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.4, ALogP 4.43, HBA 5, HBD 1, PSA 81.79, QED 0.63
Compound (SMILES): COCCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: RBGSTRWPZHSCTD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 210.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 634.71, ALogP 7.39, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): CN1CCCN(C)c2nc(ncc2C(F)(F)F)Nc2cc(ccc2OC2CC2)C1=O
InChIKey: YQFQMFIEKMQHLL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 421.42, ALogP 3.69, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): CC(=O)N1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@@]21C
InChIKey: NPYJEKOXUQEZQM-ORCCPLEHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.66, ALogP 5.4, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
InChIKey: DJQFYOTZQBZYDB-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.54, ALogP 3.79, HBA 4, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: TVRGSVQGWXYCGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.91, ALogP 3.93, HBA 6, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): COc1cc(S(=O)(=O)C(F)F)c(OC)cc1CCN.Cl
InChIKey: OZKWNWCOIFYGFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 295.31, ALogP 1.2, HBA 5, HBD 1, PSA 78.62, QED 0.85
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3cccc(Cl)c23)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YXBAJAWZPVUBDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ATF2 as substrate in presence of ATP by HTRF assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: FLCGIYWIRFCVGF-CSBSLDSDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (1-212) (unknown origin) using BIOTIN-AHXAHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 746.91, ALogP 5.37, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): O=C(OCC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: ZCZCCDLSPIHGPC-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 2550 nM (pChEMBL 5.5929999351501465)
Descriptors: MW 579.69, ALogP 3.49, HBA 7, HBD 2, PSA 123.27, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CC(CN1CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: ISKCROHZUSXEFV-XKWIUIDOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.04, ALogP 4.47, HBA 7, HBD 0, PSA 65.3, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(F)cc4)CCCCC3)c2c1
InChIKey: KPBUSIRIEAHNRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 4.5, HBA 3, HBD 4, PSA 95.25, QED 0.43
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: ZWFNBQDEQCWLPP-AVRDEDQJSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.98, ALogP 3.95, HBA 4, HBD 0, PSA 22.61, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: DOXAPTHQEQXCFZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.42, ALogP 4.55, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(OCCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: FFUSUHXKNXZBJR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 535.6, ALogP 5.69, HBA 8, HBD 2, PSA 121.48, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: FMZOFCQVXMCFAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-GPMSIDNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C(/F)P(=O)(O)O)c2n1
InChIKey: AEMSKSDTIXCPHB-YHYXMXQVSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to human PNP assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 365.26, ALogP 1.61, HBA 7, HBD 4, PSA 147.38, QED 0.51
Compound (SMILES): COc1cc([S+]([O-])C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: VKUXXZUPTVIQFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 297.3, ALogP 1.83, HBA 4, HBD 1, PSA 67.54, QED 0.84
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3cccc(F)c3)c(NCc3ccc(F)cn3)nc21
InChIKey: FSZLRNUCEPUNJQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 3.68, HBA 7, HBD 1, PSA 77.63, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(Br)cc4F)ncnc32)cc1
InChIKey: MBAUBZCZHMECKC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full-length recombinant human HDAC6 expressed in baculovirus infected Sf9 cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 184.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 457.26, ALogP 3.64, HBA 7, HBD 3, PSA 104.96, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: RPAPQWOFQZCVSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.62, ALogP 7.05, HBA 6, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)NCC(C)F
InChIKey: RAJGVYUBJQKOIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.19, ALogP 2.39, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2cc(Cl)cnc21
InChIKey: BWIJMUPUXMYUQJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.9, ALogP 3.44, HBA 7, HBD 2, PSA 102.2, QED 0.5
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCOC)c2n1
InChIKey: RVGSGTCZRXFSGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 463.97, ALogP 4.95, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): CN(C)C[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: NZNAXQBYXLSQHO-JBLDHEPKSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant ARG2 extracted from Escherichia coli
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 272.15
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCCCCCC(=O)NO)c([N+](=O)[O-])c2)c(Oc2ccccc2)c1
InChIKey: LFOVYDNKQLKORL-LTGZKZEYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 715.78, ALogP 6.33, HBA 10, HBD 5, PSA 206.07, QED 0.03
Compound (SMILES): Cc1cc(-c2cc3ccccc3o2)c2ncc(OC(F)F)nc2c1
InChIKey: YPRMQTNRIMVCKL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.3, ALogP 4.95, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): O=C(NOCc1coc(-c2ccccc2)n1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: WLHWPJVXSTUVAA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.34, ALogP 4.27, HBA 7, HBD 1, PSA 103.28, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: ABAXEYXHOZXZEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 428.54, ALogP 2.24, HBA 6, HBD 2, PSA 115.04, QED 0.53
Compound (SMILES): COc1ncc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: VNNDQHAPYSHQRR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 539.57, ALogP 5.44, HBA 8, HBD 2, PSA 121.48, QED 0.19
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCC1)c1cn(C2CCCCC2)nn1
InChIKey: MXTQFBLDIGRFCF-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 306.18
Compound (SMILES): Cc1ccc2oc(-c3cn([C@H]4CC[C@@H](N)CC4)c4ncnc(N)c34)cc2c1
InChIKey: CUVPKJMJOAUYEQ-GASCZTMLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 4.18, HBA 6, HBD 2, PSA 95.89, QED 0.56
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: CJVVXRNKGDZSSX-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 487.56, ALogP 2.08, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3cnccc13)NC2(C)C
InChIKey: COUDVRLOJXWJOS-LZQZEXGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: NCEGDBCIMMJRGC-BJKOFHAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.02, ALogP 4.44, HBA 5, HBD 0, PSA 37.83, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](N)CCCN)CN2C1=O
InChIKey: HOWXKXAJVJPQOI-IOUMIPPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1220.45
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1cccc(Cl)c1F
InChIKey: FMZRZFFJJZHENK-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 423.88, ALogP 4.6, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Sc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: YVWMSWQHNXCBGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 290.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.48, ALogP 3.51, HBA 6, HBD 1, PSA 81.06, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IFYDLGWWJSLENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 435.89, ALogP 2.32, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3F)c(=O)oc2c1
InChIKey: MZFAQSYLCWEJNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 262.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.36, ALogP 1.84, HBA 6, HBD 2, PSA 128.7, QED 0.65
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: NXVZNVMICNOVJM-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 513, ALogP 5.44, HBA 7, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)NC2
InChIKey: QPSLESQSXVIEDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 516.56, ALogP 2.1, HBA 9, HBD 3, PSA 133.84, QED 0.47
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: IWLMYDRUZFJVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 427.5, ALogP 0.79, HBA 6, HBD 3, PSA 146.87, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)cc1.Cl
InChIKey: IDUVTPRSPQDQSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 346.47, ALogP 5.79, HBA 3, HBD 1, PSA 48.14, QED 0.64
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: VWWHHDNDKJCDSN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.29
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(Cl)c4)CCCCC3)c2c1
InChIKey: SFACAEWPTRJVTF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.99, ALogP 5.01, HBA 3, HBD 4, PSA 95.25, QED 0.39
Compound (SMILES): CCc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: OPBXCUWAHPDQBE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 590.66, ALogP 7.53, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)CNC(=O)C(C)(C)Oc2cccc(N3CCC[C@H](NC(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)C1
InChIKey: PPEKMIKATKFMDI-NYDCQLBNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 670.86, ALogP 3.86, HBA 7, HBD 3, PSA 126.14, QED 0.27
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: XMLPCBKZIXENAI-PMERELPUSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 557.65, ALogP 4.35, HBA 6, HBD 1, PSA 60.94, QED 0.48
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: ITRINOPDXUGKID-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.49, ALogP 3.84, HBA 5, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SHYSXDCSVPDJHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 568.47, ALogP 2.98, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): CCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: VCCPXHWAJYWQMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) incubated for 60 mins by scintillation counting method
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.53, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: ZFZJIPVEQXFDIS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.36, ALogP 4.21, HBA 4, HBD 2, PSA 83.81, QED 0.53
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N(CCC)CCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UDIAMBWWCWFAJW-FRUOZZIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1288.61
Compound (SMILES): CC(C)c1cccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)c1
InChIKey: GGJCKDBDCDHSQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.75