lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SZJWBGRSKSWDFV-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 3878.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3789.3
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Br)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CYJUFMHEEQFJAT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) assessed as reduction in NAD measured for 30 mins
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.3, ALogP 4, HBA 5, HBD 2, PSA 94.22, QED 0.6
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cncnc1
InChIKey: YMHMMIRRHFVEGM-YBEGLDIGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 454.45, ALogP 5.44, HBA 5, HBD 1, PSA 77, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: ZOUWFECDLDOKNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells measured after 5 mins by whole cell patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.52, ALogP 3.72, HBA 5, HBD 1, PSA 71.69, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: XOXIGOYEWHFRCB-GORMCOKISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1R in Wistar rat brain membranes in presence of rimonabant after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 852.01, ALogP 4.05, HBA 9, HBD 7, PSA 213.75, QED 0.04
Compound (SMILES): Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1
InChIKey: QLVPQOVZXHEIDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: IXTVZIHDEVZCRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.95
Compound (SMILES): COc1cc(Nc2ccnc3cc(C#N)ccc23)cc(OC)c1OC
InChIKey: BLWQIEISIMYCHD-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.36, ALogP 3.88, HBA 6, HBD 1, PSA 76.4, QED 0.76
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccc1
InChIKey: PUGXENIKUPHCAF-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.45, ALogP 3.43, HBA 7, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): FC(CCN1CCc2ccccc2CC1)Cc1ccccc1
InChIKey: CXVLJOUFQITMLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOR (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 297.42, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC
InChIKey: MICLUGCMNGFNIQ-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: KLK5 Assay: Materials: Recombinant human KLK5, Substrate S-2288 (Chromogenics, cat. no. 820852) KLK5 activity was determined at 37° C. in 0.1 M Tris, pH 8.0, 0.15 M NaCl, with final concentrations of 2.5 ug/ml KLK5, 1 mM substrate, 5% DMSO in the presence of 0 uM, 0.1 uM, 1.0 uM and 10 uM of inhibitor, in 96 well plates by measuring absorbance at 405 nm in a plate reader (Spectramax).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.34, ALogP 3.27, HBA 6, HBD 0, PSA 70.79, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc2c(c1)CNC2=O
InChIKey: ZCLWKSOLVKDHKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 G328V mutant (unknown origin)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.48, ALogP 3.38, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LINKSTNVTLNRAZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells assessed as inhibitory constant using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 527.62, ALogP 4.1, HBA 5, HBD 2, PSA 107.02, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: CCXCDDWASROAJA-QYYRPYCUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 509.17, ALogP -0.65, HBA 13, HBD 6, PSA 258.9, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: JZKQBPWOWAPASE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His6-tagged FGFR4 (442 to 755 residues) expressed in baculovirus infected Sf21 insect cells using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UUFSKZQZJPVOEO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.42, ALogP 2.6, HBA 4, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O)c1nnc(C)n1-2
InChIKey: ITOTWAQMJPBHEG-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1229 cells transfected with HPV-E2 assessed as transrepression of HPV-long control region by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.18, ALogP 2.34, HBA 11, HBD 3, PSA 174.1, QED 0.17
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1
InChIKey: AWJAAKKEYXUCFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of recombinant FLAG-tagged PKD2 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 417.52, ALogP 3.36, HBA 8, HBD 1, PSA 94.98, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(/C=C/C(=O)NO)c1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: WAKGJPYDEKJAKC-PAUPOJMRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.43
Compound (SMILES): Cc1c(Cl)cc(C(C)Nc2ncnc3[nH]cnc23)c(-c2cccc(F)c2)c1C#N
InChIKey: IEXWGFFVZUJNEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IYHDGYOJXJQQRF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.39, ALogP 0.02, HBA 10, HBD 7, PSA 251, QED 0.18
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CCCB(O)O
InChIKey: RFGFRNXITMSLTI-ZFWWWQNUSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition Assay: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.17
Compound (SMILES): O=C(CC1CC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: PYWIIDVJVPEJLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET M1250T mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.56, ALogP 5.43, HBA 8, HBD 1, PSA 85.07, QED 0.35
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to truncated human N-terminal GST-tagged LIMK1 (285 to 638 residues) expressed in baculovirus expression system using cofilin2 as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 915.85
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: HVQKSMUBAKDZPC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.51, ALogP 2.67, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
InChIKey: BNTGVINQADRYBE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: NanoBRET (SGC Frankfurt) (DYRK1B)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.82, ALogP 6.9, HBA 5, HBD 1, PSA 69.95, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GHLFIGVGFVELAS-CWANVFDFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1505.79
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(CN)c3)ccc12
InChIKey: RSZQDXJFSPTWRD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 370.46, ALogP 4.23, HBA 5, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): NCCCC[C@H](N)C(=O)O.O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: OOCKZTOPBQREBQ-ZSCHJXSPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin assessed as reduction in liberation of free para-nitroanilide using S-2266 substrate incubated for 20 to 30 mins
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 579.83, ALogP 7.39, HBA 4, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): CCCCC[C@@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIKey: VGXMROVCMLMHKD-WWGRTLCBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-6 secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.64, ALogP 5.23, HBA 7, HBD 3, PSA 104.81, QED 0.2
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: KVGNSDMVYWRLTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.88, ALogP 4.05, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: WFVKABQFHLSPFH-INIZCTEOSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): CCCCc1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
InChIKey: NCCCUONVHAETDD-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cell homogenates pre-incubated for 30 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1
InChIKey: HVEABAGWWBLXHR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 401.44, ALogP 4.85, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
InChIKey: BPCUCWYWVVQEIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.84, ALogP 3.93, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@]1(F)c1ccccc1.Cl
InChIKey: XIYFCBBJYLALPD-CLRXKPRGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 285.36, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SZJWBGRSKSWDFV-CJRHXHJGSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 3878.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.651 nM (pChEMBL 9.1899995803833)
Descriptors: MW 3789.3
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Br)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CYJUFMHEEQFJAT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) assessed as reduction in NAD measured for 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.3, ALogP 4, HBA 5, HBD 2, PSA 94.22, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: ZDSIXCUNSXFSMQ-LBCAYJJCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human fibrinogen binding to human platelet integrin alpha2b-beta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 925.06, ALogP -2.93, HBA 11, HBD 11, PSA 343.52, QED 0.06
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: ZOUWFECDLDOKNV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.52, ALogP 3.72, HBA 5, HBD 1, PSA 71.69, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: XOXIGOYEWHFRCB-GORMCOKISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2R in Wistar rat brain membranes in presence of AM630 after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 852.01, ALogP 4.05, HBA 9, HBD 7, PSA 213.75, QED 0.04
Compound (SMILES): Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1
InChIKey: QLVPQOVZXHEIDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccc1
InChIKey: PUGXENIKUPHCAF-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.45, ALogP 3.43, HBA 7, HBD 2, PSA 104.87, QED 0.55
Compound (SMILES): FC(CCN1CCc2ccccc2CC1)Cc1ccccc1
InChIKey: CXVLJOUFQITMLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) by cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.42, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC
InChIKey: MICLUGCMNGFNIQ-UHFFFAOYSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: KLK14 Assay: Materials: Recombinant human KLK14, Substrate S-2302 (Chromogenics, cat. no. 820340). KLK14 activity was determined at 37° C. in 0.1 mM Tris, pH 8.0, 0.15 M NaCl, with final concentrations of 0.26 ug/ml (9.4 nM) of KLK14, 0.75 mM substrate, 5% DMSO, in the presence of 0 uM, 0.1 uM, 1.0 uM and 10 uM of inhibitor, in 96 well plates by measuring absorbance at 405 nm in a plate reader (Spectramax).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.34, ALogP 3.27, HBA 6, HBD 0, PSA 70.79, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc2c(c1)CNC2=O
InChIKey: ZCLWKSOLVKDHKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.48, ALogP 3.38, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: CCXCDDWASROAJA-QYYRPYCUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.17, ALogP -0.65, HBA 13, HBD 6, PSA 258.9, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: JZKQBPWOWAPASE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch automatic patch-clamp assays
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UUFSKZQZJPVOEO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 277.42, ALogP 2.6, HBA 4, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1
InChIKey: AWJAAKKEYXUCFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of recombinant FLAG-tagged PKD3 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.52, ALogP 3.36, HBA 8, HBD 1, PSA 94.98, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(/C=C/C(=O)NO)c1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: WAKGJPYDEKJAKC-PAUPOJMRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 511.43
Compound (SMILES): Cc1c(Cl)cc(C(C)Nc2ncnc3[nH]cnc23)c(-c2cccc(F)c2)c1C#N
InChIKey: IEXWGFFVZUJNEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3K Delta Assay: In some embodiments, the PI3Kδ inhibitor is selective. By ¿selective¿ is meant that the compound binds to or inhibits a kinase with greater affinity or potency, respectively, compared to at least one other kinase. In some embodiments, the PI3Kδ inhibitors are selective inhibitors of PI3Kδ (e.g., over PI3Kα, PI3Kβ and PI3Kγ). In some embodiments, selectivity can be at least about 2-fold, 5-fold, 10-fold, at least about 20-fold, at least about 50-fold, at least about 100-fold, at least about 200-fold, at least about 500-fold or at least about 1000-fold. Selectivity can be measured by methods routine in the art. In some embodiments, selectivity can be tested at the Km ATP concentration of each enzyme. In some embodiments, the selectivity of compounds described herein can be determined by cellular assays associated with particular PI3K kinase activity.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IYHDGYOJXJQQRF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.39, ALogP 0.02, HBA 10, HBD 7, PSA 251, QED 0.18
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged MAP4K5 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: Kd = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 915.85
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: HVQKSMUBAKDZPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 1 hr by Fluorescence polarization binding assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 448.51, ALogP 2.67, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
InChIKey: BNTGVINQADRYBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: NanoBRET (SGC Frankfurt) (SIK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.82, ALogP 6.9, HBA 5, HBD 1, PSA 69.95, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GHLFIGVGFVELAS-CWANVFDFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [3H]propionyl-pNPY from human NPY Y5 receptor expressed in human HEC1b cells after 120 mins by liquid scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1505.79
Compound (SMILES): NCCCC[C@H](N)C(=O)O.O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: OOCKZTOPBQREBQ-ZSCHJXSPSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 579.83, ALogP 7.39, HBA 4, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: KVGNSDMVYWRLTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.88, ALogP 4.05, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: WFVKABQFHLSPFH-INIZCTEOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): CCCCc1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
InChIKey: NCCCUONVHAETDD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cell homogenates incubated for 5 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.46, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1
InChIKey: HVEABAGWWBLXHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 4.85, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
InChIKey: BPCUCWYWVVQEIW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to recombinant RXRalpha (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.84, ALogP 3.93, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.385 nM (pChEMBL 9.40999984741211)
Descriptors: MW 3789.3
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Br)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CYJUFMHEEQFJAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.3, ALogP 4, HBA 5, HBD 2, PSA 94.22, QED 0.6
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: ZOUWFECDLDOKNV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.52, ALogP 3.72, HBA 5, HBD 1, PSA 71.69, QED 0.66
Compound (SMILES): Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1
InChIKey: QLVPQOVZXHEIDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): FC(CCN1CCc2ccccc2CC1)Cc1ccccc1
InChIKey: CXVLJOUFQITMLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated patch clamp electrophysiology assay
Measurement: IC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 297.42, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC
InChIKey: MICLUGCMNGFNIQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Cathepsin G Assay: Materials: Cathepsin G, 100 mU (VWR, Calbiochem, cat. no. 219373), Substrate Cathepsin G substrate (VWR, Calbiochem, cat. no. 219407). Cathepsin activity was determined at 37° C. in 10 mM Na phosphate pH 7.2, 0.5 M NaCl, with final concentrations of 1.5 mU/ml (0.75 ug/ml, 32 nM) of Cathepsin G, 0.75 mM substrate, 5% DMSO, in the presence of 0 uM, 0.1 uM, 1.0 uM and 10 uM of inhibitor, in 96 well plates by measuring absorbance at 405 nm in a plate reader (Spectramax).
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.34, ALogP 3.27, HBA 6, HBD 0, PSA 70.79, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1ccc2c(c1)CNC2=O
InChIKey: ZCLWKSOLVKDHKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R258G mutant (unknown origin)
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.48, ALogP 3.38, HBA 4, HBD 2, PSA 57.26, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: CCXCDDWASROAJA-QYYRPYCUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Agonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence based multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.17, ALogP -0.65, HBA 13, HBD 6, PSA 258.9, QED 0.24
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UUFSKZQZJPVOEO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.42, ALogP 2.6, HBA 4, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IYHDGYOJXJQQRF-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.39, ALogP 0.02, HBA 10, HBD 7, PSA 251, QED 0.18
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding affinity to recombinant human N-terminal GST-tagged TNK1 (106 to 390 residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 1 hr by TR-FRET assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 915.85
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
InChIKey: BNTGVINQADRYBE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: NanoBRET (SGC Frankfurt) (FLT3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.82, ALogP 6.9, HBA 5, HBD 1, PSA 69.95, QED 0.27
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: KVGNSDMVYWRLTG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.88, ALogP 4.05, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: WFVKABQFHLSPFH-INIZCTEOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
InChIKey: BPCUCWYWVVQEIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPARgamma (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.84, ALogP 3.93, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: PUUYZGUJCFFWLL-OMQKSHNASA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.246 nM (pChEMBL 9.609999656677246)
Descriptors: MW 3789.3
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Br)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: CYJUFMHEEQFJAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.3, ALogP 4, HBA 5, HBD 2, PSA 94.22, QED 0.6
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: ZOUWFECDLDOKNV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.52, ALogP 3.72, HBA 5, HBD 1, PSA 71.69, QED 0.66
Compound (SMILES): Cc1ccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)s1
InChIKey: QLVPQOVZXHEIDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.16, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC
InChIKey: MICLUGCMNGFNIQ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Chymotrypsin Assay: Materials: Chymotrypsin, bovine, 25 ug (Roche, sequence grade), Substrate S-2586 (Chromogenics, cat. no. 82 08 94). Chymotrypsin activity was determined at 37° C. in 10 mM Na phosphate pH 7.2, 0.5M NaCl, with final concentrations of 0.2 ug/ml (6.8 nM) of Chymotrypsin, 1 mM substrate, 5% DMSO in the presence of 0 uM, 0.1 uM, 1.0 uM and 10 uM of inhibitor, in 96 well plates by measuring absorbance at 405 nm in a plate reader (Spectramax).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 3.27, HBA 6, HBD 0, PSA 70.79, QED 0.72