lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: IASARPXIYPGZKZ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.83, ALogP 2.74, HBA 4, HBD 1, PSA 70.47, QED 0.81
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccccn3)cccc2-c2c(O)ccc(-c3ccc(C#N)cc3)c21
InChIKey: UWKPVZKGWNVPKR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 446.51, ALogP 5.86, HBA 5, HBD 1, PSA 83.21, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: XRRMRPLIEUPSEG-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 323.16
Compound (SMILES): CC(=O)N1CCc2c(nc(C)n2[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccsc2)C1
InChIKey: CHNHYOHQPDHUOP-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.75, ALogP 5.4, HBA 6, HBD 1, PSA 70.47, QED 0.48
Compound (SMILES): Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: DLOJZKVIQCGHBL-MRXNPFEDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 546.9, ALogP 2.97, HBA 11, HBD 0, PSA 128.3, QED 0.2
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccc(C)c3)cs2)cc1
InChIKey: ZLHNGBRCFNASFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 408.57, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(C(=O)NCc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1F
InChIKey: BANASQKGMMDPQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.38, ALogP 3.19, HBA 5, HBD 2, PSA 99.81, QED 0.59
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(F)c1C
InChIKey: BYFRCUCDYIPUKS-VKAVYKQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.43, ALogP 5.41, HBA 4, HBD 2, PSA 82.35, QED 0.39
Compound (SMILES): N#Cc1ccc(-n2ccc(NC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: QPQFWQXNBDIUPC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.3, ALogP 4.15, HBA 4, HBD 1, PSA 70.71, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQCPDUVZKKMYAI-ZMVGRULKSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 648.71, ALogP -0.62, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3cccc(Br)c3)c2)cn1
InChIKey: SYESUYBSBCMNKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 219.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.25, ALogP 4.86, HBA 4, HBD 3, PSA 89.27, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XVTBWFFNDLKECP-FWEHEUNISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.504 nM (pChEMBL 9.300000190734863)
Descriptors: MW 842.02, ALogP -3.21, HBA 10, HBD 17, PSA 410.17, QED 0.04
Compound (SMILES): CC(C)C(=O)Nc1nc2c([nH]1)C(C)c1[nH]c(NC(=O)c3ccccc3)nc1CC2
InChIKey: YCDCJHKBEHWEIQ-UHFFFAOYSA-N
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 driven transcriptional activity in human Rh4 cells transfected with ALK-Luc construct incubated for 24 hrs by luciferase assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 392.46, ALogP 3.23, HBA 4, HBD 4, PSA 115.56, QED 0.55
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cccc(Cl)c1
InChIKey: JFBOJFLAAOBTDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.86, ALogP 5.45, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CCCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: KAELPKCYBGDKPS-AWEZNQCLSA-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 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.53, ALogP 3.58, HBA 8, HBD 1, PSA 89.47, QED 0.62
Compound (SMILES): N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CC[C@H](C(=O)O)C2)c1
InChIKey: DSZLGNZKWYEOAL-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 558.64, ALogP 5.31, HBA 6, HBD 1, PSA 106.76, QED 0.31
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)cc1F
InChIKey: JECUOTQOACDIOO-VXNVDRBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 230.08, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): C#CCN(C)S(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: UTNFSSRVCLQXAQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 559.15, ALogP 5.26, HBA 5, HBD 0, PSA 66.92, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSSCCN)C(=O)O
InChIKey: NNUWMQVRIRHDOH-JDQHVGNYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTSR1 expressed in CHO cell membranes by radioligand depletion assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 995.29, ALogP -1.28, HBA 14, HBD 15, PSA 399.18, QED 0.02
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cncc(-c2cnn3cc(-c4ccn(C(C)C)n4)c(N[C@H]4CCOC4)nc23)c1
InChIKey: XGJBIMKIGAOMPJ-JBKGLDERSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.52, ALogP 2.8, HBA 9, HBD 2, PSA 111.26, QED 0.47
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CCCCC3)cc12
InChIKey: LDYGSYXMBOALLW-WHITWSHZSA-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 TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 591.71, ALogP 2.45, HBA 6, HBD 4, PSA 149.7, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NNZKPQRPYBXGNS-WIOPSUGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 596.62, ALogP 3.87, HBA 7, HBD 5, PSA 147.4, QED 0.21
Compound (SMILES): Brc1ccc(/N=N/c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: MATJDNSDDQNOGD-QVIHXGFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 479.38, ALogP 8.38, HBA 4, HBD 0, PSA 42.54, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)O)C(=O)O
InChIKey: IUNABGHMEOZDGN-DPIPGNFYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 3853.35
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CN1CC[S+]([O-])CC1
InChIKey: GCSAIIBFWKMPEV-CJNGLKHVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.57, ALogP 1.15, HBA 11, HBD 1, PSA 145.89, QED 0.53
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(Cl)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: SAZLCHMFDQPITP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 483.06, ALogP 5.42, HBA 6, HBD 1, PSA 61.6, QED 0.35
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)F)cc3)n2)cc1OC1CCCC1
InChIKey: KYAWKKGMWPGMOB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 476.55, ALogP 5.05, HBA 7, HBD 1, PSA 94.59, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cccc(CNC(=N)N)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FRTJXIKUZAXHKN-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin expressed in HEK293 cells using pGlu-Arg-Thr-LysArg-AMC as substrate and measured by fluorescence based assay
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 749.93, ALogP -1.55, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)C1Cc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: PSYGZORLNLCMLD-WYUYGYAUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 843.08, ALogP 6.11, HBA 8, HBD 3, PSA 160.94, QED 0.12
Compound (SMILES): CNC(=O)c1c[nH]c2c(C(=O)N[C@H]3CC[C@H](OCCOC)CC3)cc(-n3ccnc3)cc12
InChIKey: BFHSVKAOKGMIJG-JCNLHEQBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 439.52, ALogP 2.42, HBA 6, HBD 3, PSA 110.27, QED 0.47
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Nc1c(Cl)cccc1Cl
InChIKey: CFUMXZGGBYQFQS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.8
Compound (SMILES): Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)c(C)s2)cs1
InChIKey: VWQLSIBNGFNHPL-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to recombinant human His-tagged VISTA extracellular binding domain incubated for 30 mins by microscale thermophoresis analysis
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.38, ALogP 5.19, HBA 5, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(C(C)C)cc3)n2)ccc1O
InChIKey: QBUBFIKFAGMXBZ-YDWXAUTNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.58, ALogP 6.76, HBA 6, HBD 2, PSA 76.74, QED 0.29
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3ccc(F)cc3)n2)c1
InChIKey: OAYLKVOEIIDIEJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495, ALogP 4.84, HBA 6, HBD 3, PSA 82.18, QED 0.45
Compound (SMILES): O=C(CNc1cccc(OC(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: IIBFCWDOGHBBDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 434.42, ALogP 3.05, HBA 6, HBD 3, PSA 95.17, QED 0.55
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(N3CCN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c2)c1
InChIKey: SETUZDZATNQNPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 666.63, ALogP 8, HBA 6, HBD 1, PSA 75.52, QED 0.19
Compound (SMILES): Cc1c(C(C#N)c2cccnc2Cl)nc(SC(C)C)[nH]c1=O
InChIKey: FHFOYKQPCGEDNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 13078 nM (pChEMBL 4.880000114440918)
Descriptors: MW 334.83, ALogP 3.28, HBA 5, HBD 1, PSA 82.43, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CNC(=O)C(F)(F)F)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: ZFZDDUDHQGVLAJ-VJGNERBWSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 609.47, ALogP 7.14, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CN2CCCC[C@@H]2C(=O)O)c1
InChIKey: DQGOUPWGSWIPJV-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 605.09, ALogP 7.63, HBA 7, HBD 1, PSA 108.57, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(F)c(F)c2)cc1
InChIKey: JNHNFSSRMDBWFF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 371.34, ALogP 3.47, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1ccc(CC)cn1.Cl
InChIKey: BHYSHIHQZVOKKG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.41, ALogP 2.86, HBA 4, HBD 2, PSA 81.57, QED 0.91
Compound (SMILES): Cc1cc(Nc2nc(NCc3cccc(Cl)c3)nc3[nH]ncc23)n[nH]1
InChIKey: DEQUZSQDCDHROJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 354.81, ALogP 3.39, HBA 6, HBD 4, PSA 107.2, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(F)cc2)(c2ccccc2)CC1
InChIKey: OKKLMUIYDGAYET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 416.47, ALogP 2.38, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C(F)F)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: SPTBMDXMZIQSLW-WEHONNDLSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.95, ALogP 3.85, HBA 9, HBD 2, PSA 117.18, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)c1
InChIKey: XWBWJIMHUKAZBP-HRWHDRTOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 9639 nM (pChEMBL 5.019999980926514)
Descriptors: MW 347.42, ALogP 3.55, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIKey: LKTNBLBEAJCSNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.63, ALogP 3.75, HBA 8, HBD 2, PSA 106.41, QED 0.46
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCO2)C(C)C)C(=O)OCC
InChIKey: KPGGBEUKNGZFNM-UFHZIQQQSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.58, ALogP 1.08, HBA 9, HBD 3, PSA 158.36, QED 0.23
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3cccc(C(F)(F)F)c3)C2)=C1Cl
InChIKey: OLMFNTQCTZHFPB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.77, ALogP 2.75, HBA 6, HBD 1, PSA 84.42, QED 0.76
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)C[C@@H]1C)c1ccc(Cl)cc1.O=CO
InChIKey: UVILZAYPAZXMBS-VYZBTARASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.03, ALogP 3.39, HBA 6, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccc(F)c(F)c3)n2)c1
InChIKey: SXSUGHKCGBAIDE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 472.93, ALogP 4.25, HBA 6, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCCCCC(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: IWPZXQYEMGJRTL-UOWLFLJMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 958.14, ALogP 4.92, HBA 13, HBD 3, PSA 201.22, QED 0.07
Compound (SMILES): CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCC(C)CC4)cs3)ccc21
InChIKey: IYWUPLYVJJVWIB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 487.67, ALogP 6.34, HBA 5, HBD 2, PSA 62.19, QED 0.32
Compound (SMILES): CC(=O)NC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIKey: BNISIAJSTIHRSS-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.89, ALogP 1.86, HBA 5, HBD 2, PSA 99.57, QED 0.73
Compound (SMILES): COc1ccccc1C1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1C
InChIKey: DJJPACQAMNWGMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.51, ALogP 2.03, HBA 8, HBD 2, PSA 130.75, QED 0.6
Compound (SMILES): COc1ccc(-n2cc3cnc(NCCC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIKey: PVDJUQDMQKLLKG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 519.32, ALogP 5.58, HBA 6, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): NCC1CCN(c2ncc(-c3cccc(Cl)c3Cl)cc2CO)CC1
InChIKey: OEMILDZMKNHARY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using EFpYAEVGRSPPDPAK incubated for 0.5 hrs by by malachite green reagent based assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 366.29, ALogP 3.72, HBA 4, HBD 2, PSA 62.38, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN(C)C)nc1
InChIKey: VYDMNIKAMFEVQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 580.69, ALogP 5.04, HBA 10, HBD 2, PSA 109.67, QED 0.22
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCCc2ccc(F)cc2)CC1
InChIKey: HHQIACLLNMXQKR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.55, ALogP 2.96, HBA 5, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2cccc(F)c2C(=O)O)c(Cl)c1
InChIKey: BLTNUWQRJYACJU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.22, ALogP 5.85, HBA 4, HBD 2, PSA 75.36, QED 0.58
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4ccnc5[nH]ccc45)ccc32)c1
InChIKey: ZIQVOVBDKINFKY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 9002 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.4, ALogP 4.19, HBA 5, HBD 1, PSA 73.05, QED 0.51
Compound (SMILES): CC(C)n1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: DXPXKUOQQWJHMB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 263.27, ALogP 2.39, HBA 5, HBD 0, PSA 57.01, QED 0.78
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)[C@]23N1
InChIKey: YMMWVSIVYGNFFJ-UPDUFCCMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 524.46, ALogP -1.95, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): CN1CCN(CC(=O)Nc2ccccc2/N=N\c2ccccc2)CC1.Cl.Cl
InChIKey: RSIWAQKLAWXDGD-RKFQPGFBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-pirenzepine from human recombinant M1 receptor expressed in CHO cells incubated for 60 mins by topcount scintillation counter method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.43, ALogP 3.29, HBA 5, HBD 1, PSA 60.3, QED 0.85
Compound (SMILES): COc1ncccc1NC(=O)N1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1
InChIKey: ZNPDYWVFOORTBW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 437.49, ALogP 2.6, HBA 8, HBD 2, PSA 125.17, QED 0.65
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl
InChIKey: QLODJNVFPYXMCX-KRWDZBQOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 354.28, ALogP 4.59, HBA 4, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)cc1
InChIKey: ZWEKELOXTNQNRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.35, ALogP 3.17, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): Cc1cc(N)ccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: YLRRMRWAUVOLNY-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-Arg-Leu-Arg-Gly-Gly-AMC acetate as substrate by fluorometric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: DHMFFVNUPLZBKN-MAUKXSAKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.98, ALogP 3.18, HBA 7, HBD 2, PSA 99.69, QED 0.67
Compound (SMILES): COc1cccc(-c2cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc2OC)c1
InChIKey: DSELAJZJEJEUBJ-PTNGSMBKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.35, ALogP 3.8, HBA 5, HBD 2, PSA 91.58, QED 0.48
Compound (SMILES): OC1(C(F)(F)F)CCCC2c3cc(Cl)c(Cl)cc3NC21
InChIKey: YSUXNERJJMTAQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat Androgen receptor in African green monkey COS-7 cells measured by whole-cell binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 326.14, ALogP 4.35, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): Oc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1
InChIKey: AQYVFWLVOCMHQJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 309.3, ALogP 3.51, HBA 5, HBD 1, PSA 64.08, QED 0.63
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c21
InChIKey: HIIXSKLGSBCTAH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.32, ALogP 3.54, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): Cc1cccc2c1ccn2CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KYMNKTIRTOFOOO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.63, ALogP 6.14, HBA 3, HBD 0, PSA 11.41, QED 0.31
Compound (SMILES): N#Cc1ccc2c(ccn2CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SDMNKUUCLACXPF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.61, ALogP 5.7, HBA 4, HBD 0, PSA 35.2, QED 0.32
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(N3CCOCC3)c21
InChIKey: ZMGCMNQAPWXRRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 295.35, ALogP 1.87, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): O=C(Nc1cncnc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1
InChIKey: DPWRAPSPEZXMPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.73, ALogP 3.08, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: VFCRLGQTBARDOB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 385.47, ALogP 3.65, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CC(C)CN(Cc1csc(COc2ccc(F)cc2)n1)C(=O)S(=O)(=O)c1ccccc1
InChIKey: AKIAEPFFBQSCIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 462.57, ALogP 4.91, HBA 6, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: BWLPBBCBMGKJPR-GZTJUZNOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.68, ALogP 7.12, HBA 5, HBD 0, PSA 73.64, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C=C(OP(=O)([O-])OC1=Cc3cc(OC)ccc3Sc3c(OC)cccc31)c1cccc(OC)c1S2.[Na+]
InChIKey: WFBMTNNETSYHAS-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 634.67, ALogP 8.48, HBA 9, HBD 1, PSA 92.68, QED 0.19
Compound (SMILES): N#C[C@@H]1CC[C@@H]2OC[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: MKSUGWGIWUYHJH-IHRRRGAJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin)
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 315.33, ALogP 1.15, HBA 5, HBD 1, PSA 91.66, QED 0.9
Compound (SMILES): FC(F)(F)c1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: VGKSSMNLGCNESD-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 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 541.53, ALogP 3.98, HBA 10, HBD 1, PSA 101.67, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: VYECSLBCPAPILQ-VYDXJSESSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.55, ALogP 0.96, HBA 7, HBD 3, PSA 143.14, QED 0.43
Compound (SMILES): COCc1nc2ccc3occc3c2o1
InChIKey: IJMMUNGKBIHKTG-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate measured for 3 mins
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 203.2, ALogP 2.72, HBA 4, HBD 0, PSA 48.4, QED 0.64
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1nnc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: LJQWXQPKRKVVEA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.41, ALogP 1.9, HBA 7, HBD 1, PSA 128.62, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1
InChIKey: LVVNTXHHUOTPHG-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 17370 nM (pChEMBL 4.760000228881836)
Descriptors: MW 346.41, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: WZBUVKGUABINJT-ZVHZXABRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 476.52, ALogP 3.97, HBA 8, HBD 2, PSA 119.63, QED 0.19
Compound (SMILES): CC[C@H](C)[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](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](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](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: CBWAKBRUJUZANA-DMYQYOQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3265.68
Compound (SMILES): OC[C@H]1O[C@@H](OCCCc2cn(CCn3cc([C@@H]4O[C@H](CO)[C@@H](n5cc([C@@H]6O[C@H](CO)[C@@H](n7cc(CCCO[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)nn7)[C@H](O)[C@H]6O)nn5)[C@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: WZVVTXUTPMAVGI-BKWQARTDSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of FITC-labelled Pseudomonas aeruginosa LecA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1031
Compound (SMILES): Nc1cc(C(=O)Nc2cccc3ccccc23)cc(C(F)(F)F)c1
InChIKey: XUMZHCJVSWBFGZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3)-Gold strain using LKGGAMC as substrate preincubated for 5 mins followed by substrate addition measured after 5 secs by fluorescence based assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 330.31, ALogP 4.69, HBA 2, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccc(NC(=O)Cn3c(=O)c4nncn4c4ccccc43)cc2)c1
InChIKey: YSIMVIIYZWWTSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 468.47, ALogP 2.95, HBA 8, HBD 3, PSA 130.62, QED 0.34
Compound (SMILES): C#C[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQCIYSQGPLPCBF-MBOCNQOASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.66, ALogP 6.12, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VOCXANHYYBVTET-FJLKTBADSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 2907.47
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2Cl)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: BOYOIFILRWBOCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.88, ALogP 4.16, HBA 6, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](NCC#N)CC3)c3ncnc(N)c23)cc1
InChIKey: WGTJWRHQKRUAPW-IYBDPMFKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.46, ALogP 3.29, HBA 7, HBD 2, PSA 101.78, QED 0.66
Compound (SMILES): Nc1nc(N)c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cnc2n1
InChIKey: XJIGBPBDYCDOJG-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.3, ALogP 1.53, HBA 7, HBD 3, PSA 132.7, QED 0.64
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@@H]1CN(Cc3ccc(C(F)(F)F)nc3)C[C@H]12
InChIKey: QORMYYLYGYPTTO-NVXWUHKLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.38, ALogP 3.45, HBA 6, HBD 0, PSA 56.07, QED 0.61