lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](CSCc1cn(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(N)CCCCn2cc(CSC[C@@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)nn2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FSUPNAVYSDXSJC-ZOYLDUMFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 6586.53
Compound (SMILES): C=C(Cl)C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SIHUXPMYJOLFHS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.92, ALogP 1.74, HBA 3, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Fc1ccccc1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIKey: HTWCKPPVKMELQG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells measured after 5.5 hrs by steady-glo luciferase assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 569.86, ALogP 8.06, HBA 5, HBD 0, PSA 50.86, QED 0.23
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCCN3CCOCC3)cc21
InChIKey: JEUYPDBOVMXFLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 369.43, ALogP 0.73, HBA 7, HBD 1, PSA 80.87, QED 0.72
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)(C)C
InChIKey: YPKIOUUIRRBKES-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.89, ALogP 3.63, HBA 6, HBD 1, PSA 78.15, QED 0.65
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1
InChIKey: KKOVBJGPFDOHKX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 14.44 nM (pChEMBL 7.840000152587891)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2ccccc2)c1
InChIKey: OZXYLASCJNXRLC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.45, ALogP 3.97, HBA 3, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCC(=O)OC
InChIKey: FXQKFFLMHTYUFX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 527.67, ALogP 3.6, HBA 9, HBD 2, PSA 136.74, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CCc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCc1ccccc1)C(N)=O
InChIKey: TXGITVRMXSNYMY-WNXUKHPPSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Photo-oxygenation mediated inactivation of human recombinant Myostatin expressed in Escherichia coli cells photoirradiated for 30 mins using LED followed by incubation with luciferase reporter transfected HEK293 cells for 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 3064.41
Compound (SMILES): [N-]=[N+]=NCCCCC(=O)Oc1ccccc1S(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: YUOCNBOTJJMIBK-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of His-tagged recombinant PGAM1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in absorbance from oxidation of NADH in presence of LDH, pyruvate kinase M1 and NADH by microplate reader assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.52, ALogP 4.06, HBA 9, HBD 3, PSA 195.83, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: PVIHCEARCGNMHN-KAHBXVGCSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 2013.25
Compound (SMILES): CN1CCN(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)CC1
InChIKey: SRYXBPJGPNITRB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 424.52, ALogP -0.1, HBA 6, HBD 2, PSA 110.26, QED 0.66
Compound (SMILES): CSCC[C@H](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](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: VKHVFRVAAWNLMK-RGTCEIBVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 4251.74
Compound (SMILES): CC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MUAQWLMQHUJRLB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 61659 nM (pChEMBL 4.210000038146973)
Descriptors: MW 383.47, ALogP 4.39, HBA 3, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)COCC(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: SKTKKDGHMMGDMP-BMGLKWEPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 900.97, ALogP 3.14, HBA 7, HBD 4, PSA 166.25, QED 0.1
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(N3CCCC3)c2c1
InChIKey: IWNALIBHTFIRPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 309.37, ALogP 3.4, HBA 4, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): COc1cc(CN2C[C@H]3O[C@]4(C2)CN(S(=O)(=O)c2ccc(C)cc2)[C@]2(C(C)C)CC[C@H](OCCCN(C)C)[C@H]3[C@H]42)cc(OC)c1
InChIKey: LXWQBFRRXWUKOV-HRYJUMNDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp14 guanine-N7-methyltransferase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.88, ALogP 4.43, HBA 8, HBD 0, PSA 80.78, QED 0.32
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity assessed as decrease in release of inorganic phosphate using kinetoplast DNA as substrate incubated for 1 hr by malachite green dye based colorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4Br)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: VMTNXMPTKTXRBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.47, ALogP 6.66, HBA 7, HBD 1, PSA 68.74, QED 0.26
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCCO)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: UUNYODPWYANEIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.47, ALogP 3.23, HBA 7, HBD 1, PSA 80.21, QED 0.72
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)cc3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: JBGHAGWRFHZKDB-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 583.02, ALogP 2.17, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C\CCCCCNC(=O)CS
InChIKey: IUTMTBXLLAOWGT-WQLSENKSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.48, ALogP 4.27, HBA 4, HBD 2, PSA 55.13, QED 0.53
Compound (SMILES): NC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1coc(-c2ccncc2F)n1
InChIKey: ROAHFNXCHJFNKX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 400.37, ALogP 1.77, HBA 8, HBD 2, PSA 138.16, QED 0.67
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2nc(N)ncc2OC)cn1
InChIKey: IPDHEAZGJYBLPV-SFHVURJKSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)N(CC(=O)N(C)C)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: OIJOPHJUWUWQSD-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 0.84, HBA 5, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): O=C(NCCF)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nn12
InChIKey: XIZFDGDICHKHGJ-LSDHHAIUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 < 0.31 nM (pChEMBL 9.508999824523926)
Descriptors: MW 389.38, ALogP 2.86, HBA 5, HBD 1, PSA 62.53, QED 0.73
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CNCCO)cn2n1
InChIKey: HAAAFQXGRNNCOP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.45, QED 0.52
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnn3c(-c4ccc(F)cc4)ncc3c2=O)CC1
InChIKey: UWKRLGYPPKSUNO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.46, ALogP 2.5, HBA 7, HBD 1, PSA 92.73, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: OOOCNVDZEIXUDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 488.56, ALogP 6.03, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): CCCCc1nc2c(NC=O)nc3ccccc3c2s1
InChIKey: FZSSOOVDCOFBMW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 285.37, ALogP 3.76, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O
InChIKey: HRBYQBMCDTZSTQ-ZFWWWQNUSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 341.37, ALogP 0.57, HBA 4, HBD 5, PSA 136.89, QED 0.43
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)c(Cl)cc1NCc1ccco1
InChIKey: MXHXLONRCSGSEY-UHFFFAOYSA-N
Target: Aquaporin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29972
Assay: Agonist activity at human AQP1 water channel expressed in Xenopus laevis oocytes assessed as inhibition of AQP1-mediated osmotic swelling
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.9, ALogP 3.81, HBA 6, HBD 2, PSA 97.64, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c3c(c4ccccc42)CCCC3)CCN(C)C1.Cl
InChIKey: YYBUBXLSJAEJCS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 427.59, ALogP 4.83, HBA 4, HBD 1, PSA 33.33, QED 0.51
Compound (SMILES): CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(C2C(=O)Nc3ccccc32)C1
InChIKey: LNJYAGKLYNUXFR-ZRDIBKRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wildtype SHP2 (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 563.48, ALogP 6.86, HBA 5, HBD 2, PSA 78.87, QED 0.18
Compound (SMILES): COc1cc(C(F)(F)F)cc2c(N3CCN4c5ccccc5OC[C@@H]4C3)c(C#N)nnc12
InChIKey: DAZBMNUCCLVWMR-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.41, ALogP 3.62, HBA 7, HBD 0, PSA 74.51, QED 0.6
Compound (SMILES): CN(C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc([18F])nc1
InChIKey: MZXAZXVCEXHGHP-JSJBGUNVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.41, ALogP 3.35, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CCCCCCCCCCC/C=C/CC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIKey: TWLKQCNRQYHRIY-CMUYLPBGSA-N
Target: Sphingolipid delta(4)-desaturase DES1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15121
Assay: Inhibition of DES1 in human HGC-27 cell lysates
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.7, ALogP 6.44, HBA 3, HBD 3, PSA 69.56, QED 0.14
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2C)c1F
InChIKey: IQRNZERCYLLZCW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 4.16, HBA 5, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: MIZRLRNPMYCZAU-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.44, ALogP 3.41, HBA 4, HBD 0, PSA 60.44, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1
InChIKey: OYBTYABKFCDNLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.48, ALogP 3.81, HBA 7, HBD 0, PSA 66.22, QED 0.64
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1F)C(=O)CN(CC)CC
InChIKey: JEYYLHFDWWCWIR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 634.8, ALogP 5.74, HBA 9, HBD 1, PSA 115.81, QED 0.15
Compound (SMILES): COc1c(CC=C(C)C)c(=O)[nH]c2c(OC)c(O)ccc12
InChIKey: AZFKJXQYMUMVEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human BMMSC cells assessed as promotion of adiponectin secretion by measuring increase in adiponectin level in presence of IDX medium by ELISA
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.33, ALogP 2.76, HBA 4, HBD 2, PSA 71.55, QED 0.85
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(C(F)(F)F)cc1Cl
InChIKey: LFKRBXMKDQCVTI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 450.84, ALogP 6.27, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@H](C)[C@@H]4CC(C)=C[C@@]5(OC(C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
InChIKey: QNDVLZJODHBUFM-MBHLHSRSSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PP5 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 805.02, ALogP 5.21, HBA 12, HBD 5, PSA 182.83, QED 0.18
Compound (SMILES): CCCC[C@@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: LPSQWMJVEOJPJL-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.53, ALogP 4.41, HBA 3, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AQOSDEBVGCVADF-FJZBUURQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.51, ALogP 5.14, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1OCc1ccccc1
InChIKey: PFTUFEGNDHCJDG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.37, ALogP 4.82, HBA 4, HBD 2, PSA 93.5, QED 0.48
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCN(C)CC1
InChIKey: FJHIRCCVFPCOLQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 1274.2 nM (pChEMBL 5.889999866485596)
Descriptors: MW 617.75, ALogP 2.57, HBA 11, HBD 1, PSA 128.28, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FCZMHSXKERLEIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 571.68, ALogP 4.69, HBA 10, HBD 2, PSA 113.85, QED 0.18
Compound (SMILES): N#Cc1cc(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)sc1Sc1c(Cl)cncc1Cl
InChIKey: QYKHTZFZLQQUBF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.41, ALogP 5.48, HBA 7, HBD 1, PSA 99.92, QED 0.52
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(B(O)O)c2)n1
InChIKey: HNUKDWWDAQPXIM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 155.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 496.81
Compound (SMILES): CCCCc1nc2c(N)nc(Cc3ccccc3)cc2n1Cc1ccccc1
InChIKey: YZBKWZHSXJDPOS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.5, ALogP 5, HBA 4, HBD 1, PSA 56.73, QED 0.5
Compound (SMILES): O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccccc21
InChIKey: COYVFENBIAJDFY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.44, ALogP 3.72, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): CCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3N3CCCC3)cc21
InChIKey: AYMDCHYRSVUUBL-MUUNZHRXSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to those with skill in the art. MCT4 activity may be assessed by monitoring the intracellular pH change that accompanies lactate/proton symport, using the pH-sensitive fluorescent dye 2′,7′-bis-(carboxyethyl)-5(6)-carboxyfluorescein (BCECF), in a manner similar to that previously reported for MCT1 and MCT4. The following is an exemplary procedure for assaying MCT4 activity of the compounds of Formula (I).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.6, ALogP 5.28, HBA 7, HBD 1, PSA 85.41, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(NCc4ccc(F)cc4)n3)ccc12
InChIKey: WLVOXBLQACHBHD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 407.41, ALogP 3.2, HBA 8, HBD 2, PSA 116.16, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)NCCc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: CIPSIUCVYRUWLT-GXLVEBBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 973.22, ALogP 5.87, HBA 10, HBD 9, PSA 275.58, QED 0.03
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CC=C(C)C
InChIKey: WNQYHTVUADEJHB-LDADJPATSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.51, ALogP 5.73, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1
InChIKey: HXMZXPQNCNEBPD-KRWDZBQOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 489.46, ALogP 3.07, HBA 9, HBD 2, PSA 119.46, QED 0.43
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)s2)cc1
InChIKey: JOUQZRHOQIOZSY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.43, ALogP 4.61, HBA 5, HBD 1, PSA 72.31, QED 0.7
Compound (SMILES): C#CCNc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: MCNMMHSPEJOHEP-ANVJNYDCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 962.16, ALogP 5.8, HBA 7, HBD 5, PSA 169.05, QED 0.08
Compound (SMILES): O=C1NSCCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: JAKDEPNXIRFXBV-SANMLTNESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of TAMRA-labeled BIM-BH3 peptide binding to 6His-tagged human recombinant Mcl-1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.07, ALogP 5.39, HBA 5, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): NC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: DNVJKTWLCVYBCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.47, ALogP 4.91, HBA 4, HBD 1, PSA 76.51, QED 0.5
Compound (SMILES): CCCCc1nc2c(N)nc(Cc3ccc(C)cc3)cc2n1Cc1ccccc1
InChIKey: ASRYWMVWFSQUEO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 384.53, ALogP 5.3, HBA 4, HBD 1, PSA 56.73, QED 0.47
Compound (SMILES): CCC(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIKey: PWUTZXKQUJYDMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 466.53, ALogP 4.89, HBA 6, HBD 3, PSA 117.87, QED 0.43
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1
InChIKey: GBZDEQOUSAADMJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 618.78, ALogP 4.45, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): Cc1n[nH]c2cc(N(Cc3cccnc3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: QRTXXANHKUHBCX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.49, ALogP 3.58, HBA 5, HBD 2, PSA 91.73, QED 0.46
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIKey: JVLDENHNDNBENH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 542.73, ALogP 3.22, HBA 9, HBD 2, PSA 122.91, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cc(F)ccc3F)n2)cc(N2CCCC2=O)c1
InChIKey: IPUBDECQGVKZOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.48, ALogP 3.4, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](CC)C2)c1
InChIKey: PDEDMDIEYFJQFI-SBODMUILSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.58, ALogP 6.14, HBA 5, HBD 1, PSA 62.24, QED 0.39
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: COJODIOMIPYEGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.39, ALogP 4.9, HBA 4, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): O=c1ccc(-c2cccc(OC(F)(F)F)c2)cn1-c1ccnn1-c1ccccc1
InChIKey: JALHFNXSHFSVBJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of full-length recombinant human PDE10A by scintillation proximity assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.36, ALogP 4.59, HBA 5, HBD 0, PSA 49.05, QED 0.51
Compound (SMILES): O=C(O)c1ccnc(NCc2cccc(F)c2)c1
InChIKey: YFUUKCJIHIACCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 246.24, ALogP 2.53, HBA 3, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): Cn1cc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(OCC5CCNCC5)cn4)CCO3)n2)cn1
InChIKey: NHZVEUDKERINQO-FQEVSTJZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using peptide as substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.55, ALogP 0.72, HBA 11, HBD 1, PSA 112.22, QED 0.54
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2cccc(NS(=O)(=O)c3ccccc3)c2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: RCYSPJMVJCQFBP-NLMZKZONSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 630.63, ALogP -2.2, HBA 13, HBD 7, PSA 235.66, QED 0.13
Compound (SMILES): COc1ccc2nc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2c1
InChIKey: ZZLWYMYJVFIEIT-JOCQHMNTSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): CN(c1ncccc1CNc1cnc(-c2nc3cc(Cl)cc(F)c3[nH]2)nc1)S(C)(=O)=O
InChIKey: BONSOYXWULCIEQ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using RS peptide as substrate incubated for 120 mins in the presence 33P-ATP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(/C=C3\Sc4ccccc4C3=O)cc2[N+](=O)[O-])CC1
InChIKey: OBKVEGSZDNHKMF-UYRXBGFRSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) expressed in Escherichia coli DE3(BL21) incubated for 1 hrs in presence of Man-Fl-BSA by high-throughput fluorescence-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.68, HBA 6, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): CCC[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PVVYQMBJMYFSOY-IRBQCDLESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1458.81 nM (pChEMBL 5.840000152587891)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)C=C1C(CCCCCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WYDRFGPIVQRLCN-JCVMJVTQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.63, ALogP 7.04, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC(C)c1ccc(C23CCN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)CC2C3)cc1
InChIKey: OUYDLIURZBBDPT-IJLIMOAPSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGL activity in human HeLa cells assessed as reduction in cleaved [1,3-3H glycerol] level using [glycerol-1,3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 368.48, ALogP 3.19, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(-c2nnn[nH]2)c1
InChIKey: OFUQKLCSXFHSAS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.5, ALogP 3.72, HBA 6, HBD 2, PSA 109.86, QED 0.64
Compound (SMILES): CC(C)c1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccccc1
InChIKey: BWTASRQWAGDHFT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 528.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.53, ALogP 6.94, HBA 5, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: DERSFXRIHOJRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 2674.9 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.61, ALogP 3.37, HBA 9, HBD 1, PSA 138.98, QED 0.42
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
InChIKey: VCYAIYACPTUHNX-BUSXIPJBSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) in presence of ATP at 25 uM
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 2, PSA 103.45, QED 0.65
Compound (SMILES): CN(CC(=O)NC1CCCCC1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ZQUYISBPDUWNLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 469.46, ALogP 3.8, HBA 4, HBD 1, PSA 55.89, QED 0.63
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)CCO)cc1OC
InChIKey: AXVNBVBMOIBASW-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 < 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.58, ALogP 2.35, HBA 8, HBD 4, PSA 116.76, QED 0.38
Compound (SMILES): NCCOCCOCCOCCOc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc12
InChIKey: DLDAYMJHWIWAKL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.68, ALogP 2.92, HBA 10, HBD 3, PSA 172.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IAJUDDNMGIAOGZ-KBRDRDRXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CNC(=O)[C@@]1(N)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: DCAYZGCTSXLIHO-SOLYNIJKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) autophosphorylation expressed in human Leukemia cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 465.51, ALogP 3.19, HBA 6, HBD 3, PSA 103.31, QED 0.35
Compound (SMILES): C#CCO[C@@H]1[C@H](C)[C@@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
InChIKey: VCIZYTQJDGPPDJ-CLQHIKNWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin) phosphorylation at Tyr416/419 residues incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 579.61, ALogP 3.45, HBA 11, HBD 1, PSA 148.52, QED 0.19
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]3CNCC[C@H]3O2)cc1
InChIKey: JFFDMJARGAXCCI-WMQCIHAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 365.45, ALogP 3.14, HBA 4, HBD 1, PSA 36.86, QED 0.84
Compound (SMILES): C/C(=N\OCc1ccc(C(=O)O)o1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cn1
InChIKey: ZAVIVTUNLPXRBN-AMVVHIIESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1387.2 nM (pChEMBL 5.860000133514404)
Descriptors: MW 542.38, ALogP 6.73, HBA 8, HBD 1, PSA 120.18, QED 0.17
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cccc(Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: XOPZNMANGWUPLN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQSGFRKM-E(Edans-NH2) as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.8, ALogP 2.6, HBA 5, HBD 2, PSA 100.61, QED 0.56
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCC(N7CCCCC7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: CGNBJUFJFIYHSW-VZHCALMGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 682.95, ALogP 8.32, HBA 6, HBD 0, PSA 76.15, QED 0.22
Compound (SMILES): CC(=O)Oc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: MYIODXYMHNJTDW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 376.46, ALogP 3.57, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIKey: IOHDKAZGAIKFQP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 332.14
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3NC(=O)OC(C)(C)C)c2C)c1
InChIKey: CUNUZLYVMVYOSX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.61, ALogP 5.49, HBA 8, HBD 2, PSA 116.6, QED 0.45