lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: KCVWKEUSPWDNBC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)c4)CC3)c2c1
InChIKey: XZWIGRIXJBNFGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O
InChIKey: KVLLCVZEILXFDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 290.34, ALogP 2.19, HBA 4, HBD 2, PSA 83.05, QED 0.48
Compound (SMILES): C=CCOC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: RZAWJQLBAMYCEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.42, ALogP 3.4, HBA 4, HBD 3, PSA 100.29, QED 0.58
Compound (SMILES): Cn1c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)cc2ccccc21
InChIKey: NQLJCBJJFPZNCC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.55, ALogP 1.22, HBA 8, HBD 1, PSA 114.2, QED 0.54
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
InChIKey: IQKNCBUBONVBNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused PPARgamma (unknown origin) expressed in human U2OS cells co-transfected with pSG5 expression vector preincubated for 40 hrs followed by substrate addition by microplate reader assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.27, ALogP 5.24, HBA 5, HBD 1, PSA 81.42, QED 0.46
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: YAFWTCAZQZOENI-GKEICKALSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 717.9, ALogP 5.18, HBA 10, HBD 3, PSA 175.43, QED 0.05
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F
InChIKey: GPQBKALZTHBZAU-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 418.39, ALogP 4.48, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
InChIKey: SHRNMJSKKQHLKT-OAHLLOKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.43, ALogP 1.07, HBA 8, HBD 2, PSA 96.68, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCc2ccc(/N=N\c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: CRMNFWPFZNWYOF-YHZPTAEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): O=C(C(O)c1noc2ccccc12)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PEBHQIDPMJHJBS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.5, ALogP 1.48, HBA 8, HBD 1, PSA 122.41, QED 0.55
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PCCABTCAGXMVFG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.41, ALogP 3.51, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)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](Cc1ccc(O)cc1)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(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: COHUKVQYGADHSI-VSYWINOHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human CHO-K1 cell lines assessed as intracellular cAMP generation incubated for 30 mins measured by HTRF assay
Measurement: EC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 4213.83
Compound (SMILES): CNc1ccc2ccc(OCc3cc(C(N)=O)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: SFADFZWDGZRDFS-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.92, ALogP 3.92, HBA 8, HBD 3, PSA 133.97, QED 0.34
Compound (SMILES): C=CCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3cc(F)ccc3[nH]2)ccc1OC
InChIKey: LQOASVVKXMVKRA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 = 23260 nM (pChEMBL 4.630000114440918)
Descriptors: MW 419.43, ALogP 3.55, HBA 5, HBD 3, PSA 109.52, QED 0.51
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: YYCRMTWEYYSCRD-CDZUIXILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 712.65, ALogP 7.08, HBA 9, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2
InChIKey: WKBMRZDYCZPLFO-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 463.93, ALogP 3.9, HBA 8, HBD 2, PSA 101.1, QED 0.45
Compound (SMILES): Cc1cc(C)cc([C@@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-JOCHJYFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG-tagged PRMT6 (unknown origin) expressed in HEK293T assessed as reduction in H3R2me2a level measured after 20 hrs by SDS gel electrophoresis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FQZQZFVWNUMXKJ-CXXIJZQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in HEK293 cell assessed as inhibition of cAMP concentration incubated for 1 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2362.87
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)OC)c3)nc12
InChIKey: DYOQVOKAURHUJB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 365.44, ALogP 3.2, HBA 7, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
InChIKey: LQAWDKQOLJURMN-DUROQTLYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2cccc(OCC=C)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)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](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: KSKRWQDPTKEOMH-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1647.01
Compound (SMILES): C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: DMHYAQLYAFULCU-VXKWHMMOSA-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.97, ALogP 2.81, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: AJBIIZLEMNVANQ-CTNGQTDRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CCCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: WHWAZIWRYFOXFQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.3, ALogP 1.75, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: SSUHZQVFNUMPRV-HHHXNRCGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 642.8, ALogP 4.76, HBA 7, HBD 1, PSA 112.39, QED 0.4
Compound (SMILES): CCC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XXYWTOKETJFPMA-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 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 271.34, ALogP 1.25, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccccn3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: KKKREGKIJYHSPR-CPPKSAKYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.73, ALogP 6.31, HBA 5, HBD 1, PSA 75.43, QED 0.37
Compound (SMILES): Cn1cnnc1CC(C)(C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: GEBIVTJQIPRAIN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 414.43, ALogP 4.51, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CON(C)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: HMRQNXQTMJUDBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as inhibition constant at 0.78 to 12.5 uM preincubated for 10 mins followed by substrate addition and measured after 15 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 891.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-DUSRTOIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measured after 15 mins by calcium mobilization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1197.48
Compound (SMILES): C[C@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOC[C@@H]4C)n3)cc2)cc1)C(N)=O
InChIKey: LMXYZMNDIFPRCF-OALUTQOASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 589.66, ALogP 1.85, HBA 10, HBD 4, PSA 176.93, QED 0.3
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WAUUCBKSBSQKCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.34, ALogP 2.22, HBA 9, HBD 2, PSA 155, QED 0.39
Compound (SMILES): N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(I)ccc5c34)C2C1
InChIKey: LGSGQFAHYFBAGY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.33, ALogP 3.53, HBA 5, HBD 1, PSA 71.84, QED 0.59
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccncc2)[C@H]2C=C[C@@H]1C2
InChIKey: SMIIJPDEPOIIHO-RJADORODSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.59, ALogP 3.61, HBA 7, HBD 3, PSA 126.13, QED 0.43
Compound (SMILES): CNC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: XZKDYHDTDSBKKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 341.85, ALogP 3.47, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: ISYOOTUPLKWBDU-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccco1
InChIKey: PMGRDIKEQFHCSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 338.37, ALogP 5.02, HBA 5, HBD 1, PSA 74.74, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GGMCKPMWBJESJY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 21.43 nM (pChEMBL 7.670000076293945)
Descriptors: MW 465.56, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): c1ccc(C2CCN(c3cnc4c(N5CCOCC5)nccn34)CC2)cc1
InChIKey: OKTXMSSTNJXZII-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: In vitro assay with human PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.95, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: GKPOHSSTLWSOGV-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (MBP3): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (MBP3) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 256.31, ALogP 2.41, HBA 3, HBD 3, PSA 75.35, QED 0.79
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: NESWHIPLHKEXOY-YPMHNXCESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: c-KIT Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Manganese(II) chloride (MnCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. c-Kit kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50M DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 4022 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.84, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: VRZLGSXKZZLNLO-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (MBP3): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (MBP3) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): NCc1ccc(NC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: QANBHYSEYDYUTP-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Activities on KLK6 (MBP3): In a typical test, 100 μl of reaction medium contains the buffer, 1 μl of recombinant enzyme, 1 μl of substrate (MBP3) and 1 μl of the compound tested at 10 μM (in the control, 1 μl of DMSO). In each well, the inhibitor is deposited in the presence of the enzyme-buffer mixture for preincubation for 15 minutes at 37° C. The enzymatic reaction is then triggered by adding the buffer-substrate mixture (100 μM). The release of the 7-amino-4-methylcoumarin fluorescent group (AMC, λex=360 nm, λem=460 nm) following the hydrolysis of the substrate catalyzed by the enzyme is monitored for 30 minutes at 37° C. using a FLUOstar spectrofluorimeter.
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 3.26, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: SFFSWMIVCZTNBC-YPMHNXCESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: c-KIT Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Manganese(II) chloride (MnCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. c-Kit kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50M DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: TUCBVMZLIZJSTJ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Effect on the Enzymatic Activity of KLK: Table 4: The molecules were tested in order to evaluate their possible inhibitory effect on the enzymatic activity of KLK1. The % inhibitions were determined from the residual activity of the hydrolysis of the Boc-PFR-AMC fluorogenic substrate (100 μM) by KLK1 (1.6 nM) after 15 minutes of incubation at 37° C. with each molecule at 10 μM.
Measurement: IC50 = 30680 nM (pChEMBL 4.510000228881836)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1
InChIKey: LERYNNIOTWZURB-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Effect on the Enzymatic Activity of KLK: Table 4: The molecules were tested in order to evaluate their possible inhibitory effect on the enzymatic activity of KLK1. The % inhibitions were determined from the residual activity of the hydrolysis of the Boc-PFR-AMC fluorogenic substrate (100 μM) by KLK1 (1.6 nM) after 15 minutes of incubation at 37° C. with each molecule at 10 μM.
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.36, ALogP 3.23, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IOYPAQFESXRNJZ-CUZNLEPHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured after 60 mins by microplate reader analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1506.76
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: CGNFOQWXOLLQAR-JFKYFZFSSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to DNA-tagged AKT3 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1044.61
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)c(OC)c1OC
InChIKey: WLURIJZBBHRHBR-QPJJXVBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.37, ALogP 2.35, HBA 7, HBD 2, PSA 89.91, QED 0.48
Compound (SMILES): Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIKey: HDRXGGWSEWGELG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.33, ALogP 5.17, HBA 6, HBD 0, PSA 52.3, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3F)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: IJONDZVYIBNTDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 552.57, ALogP 4.88, HBA 9, HBD 2, PSA 120.26, QED 0.19
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(CO)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YONOTRKVJDBWHH-OZPQRRJYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.53, ALogP 2.01, HBA 9, HBD 5, PSA 142.34, QED 0.3
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccccc2)nc(Nc2ccc(S(N)(=O)=O)cc2)c1C#N
InChIKey: WEJWYQDHVCEHPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.58, ALogP 3.84, HBA 8, HBD 2, PSA 138.83, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: MUHMCFYZMSUSBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 490.52, ALogP 4.72, HBA 8, HBD 2, PSA 111.03, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccncc1
InChIKey: ZDWIPZFXMSDKLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 317.33, ALogP 0.46, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: YCWJXKRCBZLEPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.86, HBA 6, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: ULGONQSWPGCYPW-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.43, ALogP 5.22, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]n1
InChIKey: HXUXWMTVOADUHS-GLLLEQLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)Nc3ccccc3N)c2)[nH]c(C)c1C(C)=O
InChIKey: VXAGNKFGIRXLSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 assessed as fluorescence using fluorogenic substrate ZMAL incubated for 90 min by microplate reader
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.52, ALogP 4.49, HBA 4, HBD 4, PSA 117.08, QED 0.31
Compound (SMILES): COc1cc(CCc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: WUKMXVVRRPZLOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.75, ALogP 4.14, HBA 9, HBD 1, PSA 126.43, QED 0.31
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)ncc2C(F)(F)F)CC1
InChIKey: AZMRFBIYDLXEKE-OKILXGFUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.47, ALogP 4.27, HBA 6, HBD 4, PSA 104.96, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: VKDRJSDXCOYHQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(CN)c4)n[nH]c3c2)c1
InChIKey: RVPAAZLCEMMJSO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.43, ALogP 4.75, HBA 3, HBD 2, PSA 63.93, QED 0.55
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3CN(C)CC(=O)N3C)cc2)n1
InChIKey: CQPRNVGKMHMUEF-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): O=C(c1cnc(NCc2cccnc2)nc1)c1cccs1
InChIKey: XXQGGYNRNJTVTN-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 3: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a two-fold series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 2.5 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in 5 uM acetic acid. The final concentrations in the assay were 2 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated at room temperature for 15 minutes and before they were read on a Tecan Safire using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 296.36, ALogP 2.78, HBA 6, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): COc1cc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc(OC)c1OC
InChIKey: UYZFMDDTYKKSNC-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.48, ALogP 4.07, HBA 7, HBD 2, PSA 95.7, QED 0.45
Compound (SMILES): CCNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: LNPSENHSUHUQAK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 491.56, ALogP 4.36, HBA 10, HBD 2, PSA 121.59, QED 0.34
Compound (SMILES): O[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-ZTFGCOKTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-BKTSAOQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 39.41 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: JYXSAJGHAKGMRM-MRZGDXHCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 293.34, ALogP 2.54, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(NO)c1cccc(/C=C/c2ccnc(-c3ccccc3O)c2)c1
InChIKey: DJOMXKUTPIXRRB-CMDGGOBGSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
InChIKey: UDURFPMCOBALGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 1775.9 nM (pChEMBL 5.75)
Descriptors: MW 489.37, ALogP 4.36, HBA 6, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): COCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccc1
InChIKey: WPFUJFQBOHAMPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 3.02, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)c2cnc(NCc3cccnc3)nc2)c1
InChIKey: QUFWCLLJSUHQDF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 2: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 100-fold the final in-assay concentration. Concentration series were prepared by serially diluting in DMSO in a half-log series for a total of 11 data points. Intermediate compound plates containing compound in 10% DMSO were then created by diluting the compounds 10-fold in assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.5 mM cysteamine. To begin the assay 3 μL were transferred from the intermediate compound plate to the assay plate.A working solution of human vanin-1 was prepared by diluting the enzyme stock to 1.25 nM in assay buffer. Next, 24 μL of the vanin-1 working solution were transferred to the assay plate. The enzyme reaction was then initiated by the addition of 3 μL of 100 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 1 nM human vanin-1 and 10 uM substrate. The final concentration of DMSO was 1%. The assay plates were incubated for 45 minutes and before they were read on a Spectramax M5 using a 405 nm excitation wavelength and a 505 nm emission wavelength for detection.
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 304.35, ALogP 3.02, HBA 5, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): Nc1ncnc2c1c(-c1cc(F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIKey: FAJMNJHLDPNTLS-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 573.52, ALogP 4.67, HBA 7, HBD 1, PSA 93.17, QED 0.24
Compound (SMILES): OC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: NKXUAADXAUNSRR-HTICZQJRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.91, ALogP 3.88, HBA 6, HBD 1, PSA 73.06, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccccc1F
InChIKey: ZRVRVLXRGSBCGS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.4, ALogP 5.56, HBA 4, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C/c3ccc(C(=O)NO)cc3)c2c1
InChIKey: HIOZEWIRWUKCJY-RUDMXATFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.42, ALogP 2.67, HBA 4, HBD 4, PSA 103.45, QED 0.29