lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: STKWZWAIOPIIQM-ZCIWVVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.59, ALogP 3.35, HBA 10, HBD 4, PSA 140.57, QED 0.31
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MPRPXKJEQSGPAD-OABFTLAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 651.53, ALogP 2.48, HBA 15, HBD 4, PSA 204.89, QED 0.24
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccc(F)c3F)n(C)c2n1
InChIKey: CWKHTOGLYDVYHJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 299.28, ALogP 2.68, HBA 5, HBD 1, PSA 80.52, QED 0.75
Compound (SMILES): CN(C)c1c(C#N)c2c(N)ncnc2n1C
InChIKey: AVCXKTAKKJOBFG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 4619 nM (pChEMBL 5.329999923706055)
Descriptors: MW 216.25, ALogP 0.49, HBA 6, HBD 1, PSA 83.76, QED 0.75
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cn(-c3ccccn3)nn2)cn1
InChIKey: YXTLPSCAQVIJST-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.39, ALogP 4.76, HBA 7, HBD 1, PSA 90.52, QED 0.4
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(F)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: LTULZFVXGMNPDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.4, ALogP 3.21, HBA 5, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: LBOIADDVPDKMAV-YVQQOERGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1124.27
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OLPDWLIEZYVVET-RODBUEGRSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -85 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3598.32
Compound (SMILES): Cn1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)n1
InChIKey: QJMNUBMDOSFREH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H] DPCPX from human recombinant A2B adenosine receptor expressed in HEK293 cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.33, ALogP 0.47, HBA 9, HBD 1, PSA 108.92, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NDQHQXALHKXAMC-TUFLPTIASA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 686.8, ALogP -1.34, HBA 10, HBD 9, PSA 280.45, QED 0.05
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nccc(NCCc2cnc[nH]2)n1
InChIKey: ZJECJFJNVHNEPD-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.67, HBA 7, HBD 3, PSA 96.34, QED 0.59
Compound (SMILES): CCOc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: LKASVOXYBOMEHH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescence based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 245.3, ALogP 3.14, HBA 3, HBD 1, PSA 42.09, QED 0.75
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CC[C@H](N(C)S(C)(=O)=O)C4)C3)[nH]c12
InChIKey: ZLVKIBLQXFILMA-IKGGRYGDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (s)-Mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.58, ALogP 2.62, HBA 4, HBD 2, PSA 85.51, QED 0.73
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
InChIKey: QMLFGZYEQAMKRK-SCQVZNLVSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to wild-type human partial length AKT3 expressed in bacterial expression system assessed as residual binding level by Kinomescan method
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 870.45, ALogP 4.05, HBA 12, HBD 5, PSA 206.27, QED 0.09
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: XUWUKOCAMCFANQ-COQUQQDQSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition in human Gal-1
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 636.61, ALogP 0.78, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: JHKQTFSLPMMELW-VTBUDEGHSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Modulator activity at rat Nav1.3 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 3276.76
Compound (SMILES): CCNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BGCKJGGGLKPVIF-CYDBCKOSSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.65, ALogP 4.57, HBA 8, HBD 4, PSA 122.11, QED 0.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UKUQNPULUQDCMS-XFQWPLCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 799.77, ALogP 4.66, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCCc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCCC
InChIKey: IQINXSAAPBBCLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells assessed as reduction in pSER520 autophosphorylation incubated for 5 hrs by western blot analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.46, ALogP 3.8, HBA 6, HBD 2, PSA 95.64, QED 0.68
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCC(C#N)(c2ccccc2)c2ccccc2)c1O
InChIKey: GTJVZGFQTWRYQO-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 532.08, ALogP 5.71, HBA 5, HBD 2, PSA 85.59, QED 0.35
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)cc1OC1CCOC1
InChIKey: IQWXTNRHUCRUNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.4, ALogP 3.25, HBA 7, HBD 1, PSA 117.44, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: YNSAQUOMAFQHCM-SKABWFMLSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Modulator activity at rat Nav1.3 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 135.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 3309.79
Compound (SMILES): O=C(Cc1cn[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AUEZRFRNUHKQBO-ZVSWXMMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor in presence of SNC80 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 3445 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): c1cc(CN2CCOCC2)cc(Nc2ncc(C3CC3)c(NCCc3c[nH]cn3)n2)c1
InChIKey: HZHDCONQUBRRDH-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.53, ALogP 3.31, HBA 7, HBD 3, PSA 90.99, QED 0.49
Compound (SMILES): Cl.NC1=N[C@@]2(c3cnccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: CHRVFCRBVPILGC-HDWCWOBCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.38, ALogP 0.8, HBA 8, HBD 1, PSA 93.18, QED 0.87
Compound (SMILES): C[C@H](Sc1nncn1C1CC1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: XVNBAJXAJNWRHJ-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.52, ALogP 5.27, HBA 6, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccccc2)nc(Nc2cccc(S(N)(=O)=O)c2)c1C#N
InChIKey: NAGRNDLJWVDLGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.58, ALogP 3.84, HBA 8, HBD 2, PSA 138.83, QED 0.29
Compound (SMILES): CC(C)(CCCCCCC#N)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: IGSAQGJQMKOTAG-HMXCVIKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.6, ALogP 6.2, HBA 4, HBD 2, PSA 73.48, QED 0.5
Compound (SMILES): CC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AIPCEIKHVSNXJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 640.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.31, ALogP 0.86, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-IHRRRGAJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCCC5)ncc4F)cc3n2)CC1
InChIKey: HUNWQLBOLVYRMW-RUZDIDTESA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.56, ALogP 4.06, HBA 7, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1c(CNC(=O)c2cnn3cccnc23)nc2c(C(=O)O)cccc21
InChIKey: RIDJONSHBHOWSE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.34, ALogP 1.24, HBA 7, HBD 2, PSA 114.41, QED 0.57
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: NYGRZGUFWCNCCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition on hERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 1, PSA 66.71, QED 0.43
Compound (SMILES): Cc1nn(CC(C)(C)O)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: GQYDPXASLMVZNK-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells and measured after 48 hrs by ICW assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.53, ALogP 2.43, HBA 10, HBD 3, PSA 133.84, QED 0.57
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC
InChIKey: OOKFRASIHFMNAG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 359.43, ALogP 4.65, HBA 5, HBD 1, PSA 48.31, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2cc1F
InChIKey: DZAPMAGSEHVBQI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) in presence of [gamma-33P]ATP by hotspot kinase assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 543.52, ALogP 6.49, HBA 6, HBD 3, PSA 97.4, QED 0.21
Compound (SMILES): COc1cc2c(c(CO)c1OC)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: LAUUZZSJCGXKPG-NTISSMGPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.44, ALogP 2.22, HBA 6, HBD 1, PSA 69.39, QED 0.8
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(N)nc2n1C
InChIKey: GLVXJOLSLINARG-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 271.33, ALogP 0.99, HBA 7, HBD 2, PSA 109.78, QED 0.8
Compound (SMILES): CCC(CC)C(=O)OCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: BLLAWDSKFGJSCP-SSLMSAPQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 790.57, ALogP 2.28, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: KLPIKEBAJICFPE-KRWDZBQOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 401.49, ALogP 2.44, HBA 5, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: POZUAKLFMZMOCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 649.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.56, ALogP 4.33, HBA 3, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): CCc1c(-c2cc(OC)c3nc(N)ncc3c2)ccc(O)c1F
InChIKey: JMEBPFHEUOFDJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): O=C(O)c1cnc(SCCCCc2ccccc2)[nH]c1=O
InChIKey: MPSRPXNJOFBAEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 304.37, ALogP 2.58, HBA 4, HBD 2, PSA 83.05, QED 0.47
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ABNHYFNEPLHVLN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 339.83, ALogP 3.78, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccc(Br)cc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)c1
InChIKey: RTLLLWPCLIMSIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 640.54, ALogP 5.16, HBA 10, HBD 2, PSA 157.29, QED 0.13
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-PMERELPUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: AYRVYPOFYQSRNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK4 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 369.86, ALogP 3.38, HBA 4, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIKey: AELXTZHCYXOOKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 515.62, ALogP 4.69, HBA 8, HBD 2, PSA 138.83, QED 0.2
Compound (SMILES): COC(=O)c1ccc(CCNC(=N)N/N=C/c2c[nH]c3c(C)cc(C#N)cc23)cc1
InChIKey: XIVYUSRYHWXGLX-UVHMKAGCSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 402.46, ALogP 2.83, HBA 5, HBD 4, PSA 126.15, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: MLOKHGQUCOEVIY-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Displacement of tracer K5 from NLuc fused MARK4 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.31, HBA 8, HBD 3, PSA 122.47, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(C4=CC5CC(CC6CCN(Cc7ccccc7)CC6)C(=O)C5C=C4)CC3)c2c1
InChIKey: VVTIKMWHTDZQOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 18.36 nM (pChEMBL 7.739999771118164)
Descriptors: MW 587.81, ALogP 6.17, HBA 5, HBD 1, PSA 66.37, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-KLDWUSTBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): [2H]C([2H])([2H])n1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIKey: DPSAEIZXTBZMML-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.42, ALogP 1.37, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)c(F)c1
InChIKey: QLDKSNSJQOSBLD-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in NECA-induced cAMP production incubated for 20 mins in presence of 1 uM NECA by ultra LANCE cAMP detection assay
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 493.54, ALogP 2.7, HBA 10, HBD 1, PSA 115.54, QED 0.43
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: HRKCERYJQXATNH-XMMPIXPASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.54, ALogP 4.58, HBA 6, HBD 2, PSA 74.17, QED 0.63
Compound (SMILES): CN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: JMLJEYLWRAPHBL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 299.76, ALogP 3.11, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: YQKQQLKFPBCSDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 477.61, ALogP 4.44, HBA 6, HBD 4, PSA 111.28, QED 0.38
Compound (SMILES): Cc1nccc(-c2cc3[nH]nc(NC4CCN(C)CC4)c3cc2C2CC2)c1F
InChIKey: MKOKJJLUNMJTBK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 379.48, ALogP 4.46, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): CS(=O)(=O)C1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: SDBDMKBHEWQXLQ-OKKLLPQHSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14R expressed in HEK293 cells preincubated for 30 mins followed by addition of 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate incubated for 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 564.62, ALogP 7.82, HBA 3, HBD 1, PSA 71.44, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQZMWQUPQOTURD-IIGMLCGFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1817.04
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(F)c1
InChIKey: QLJQCJJMXAPXRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent homogenous assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.48, ALogP 4.64, HBA 5, HBD 1, PSA 62.91, QED 0.41
Compound (SMILES): Cc1nc(OCc2cc(C)on2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: CIJWGWNHXQYIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by TR FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.79, HBA 7, HBD 2, PSA 115.74, QED 0.59
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COc4ccc5ccc(N6CCC6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: FOYMDIJTQZREAD-WMTXJRDZSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 512.57, ALogP 2.9, HBA 11, HBD 2, PSA 129.37, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: PHIAVKVHNMVRCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.78, ALogP 1.72, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): CN(C)C(=O)C(CCNCCCCN1CCc2ccc(C#N)cc2C1)(c1ccccc1)c1ccccc1
InChIKey: TYNGMNWXSRTYJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 494.68, ALogP 4.75, HBA 4, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: YXSUJYIAFJZLAJ-KDYSTLNUSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of GCN5 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.53, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DPPBMHXXQRAKPB-RVMKJBODSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1863.22
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GYZYRFUWOYTGJA-IXKZDAGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1152.32
Compound (SMILES): N#CC(CCNCCc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FWUYSYBMZPOIDO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.47, ALogP 4.72, HBA 2, HBD 1, PSA 35.82, QED 0.6
Compound (SMILES): Cc1nnc2c(NC3CCN(CC(C)(F)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: OAFNXIAXHDYYCH-ISJGIBHGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 566.66, ALogP 3.23, HBA 8, HBD 2, PSA 107.76, QED 0.47
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: QKNBRNSGPNCARD-SGNKCFNYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of human MAP4K5 (KHS1) by radiometric PanQinase activity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.93, ALogP 3.05, HBA 9, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChIKey: ZPMULUKHFNMJPF-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity BRD2 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 512.55, ALogP 3.83, HBA 5, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C(F)(F)F)ccc1F
InChIKey: KPUUKSCVVKNKJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.33, ALogP 2.22, HBA 4, HBD 1, PSA 97.54, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2C3Cc4ccccc4C2CNC3=O)cc(OC)c1O
InChIKey: JRZNNUGTWNEAQO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 1.65, HBA 5, HBD 2, PSA 88.1, QED 0.86
Compound (SMILES): CN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
InChIKey: BCYBVVNGDKJJAX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 499.59, ALogP 3.38, HBA 8, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): O=C(NCc1cc2cc(Cl)cc(C(=O)O)c2o1)c1cncc2cccnc12
InChIKey: ULIMXARMEIZWAX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.77, ALogP 3.66, HBA 5, HBD 2, PSA 105.32, QED 0.56
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: ACHSACBEQNAECY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.35, ALogP 4.03, HBA 7, HBD 3, PSA 108.62, QED 0.11
Compound (SMILES): COc1ncc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIKey: GANWIUFHBXBTSI-COQUQQDQSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition in human Gal-9
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 666.64, ALogP 0.79, HBA 16, HBD 3, PSA 184.81, QED 0.21
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(F)c4)CC3)cc2oc1=O
InChIKey: RYVDJROSDCHIPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's spectrophotometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.47, ALogP 4.84, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc[nH]1
InChIKey: IKBLTXGEZQHUJB-AWLXNZOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QKOHKSNGYJMRHS-ACCJOOSOSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human MOF using AcCoA and H4 peptide as substrate incubated for 12 min at room temperature relative to control
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1124.91
Compound (SMILES): CN1C[C@H]2c3ccccc3C[C@@H](C1=O)N2C(=O)c1cn(C)c(=O)c2[nH]ccc12
InChIKey: MBYZHHIVMFYGJA-IRXDYDNUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-JQ1 from GST-BRD4 BD1 BD2 (44 to 460 residues) (unknown origin) incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.42, ALogP 1.45, HBA 4, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccccc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: PQPMBLYTIZGFII-YJBOKZPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: XGBNYYCTJVZIKG-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated 10 mins in presence of NADPH by solid phase extraction mass spectrometry analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 450.4, ALogP 2.85, HBA 7, HBD 3, PSA 139.41, QED 0.61
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIKey: IKPUZLXOHJPCQN-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1cccc(C(F)(F)F)n1
InChIKey: DSGWSBURJGGYAE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 518.62, ALogP 4.99, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KUOBSOJCPUJLSG-NCFDXLCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(Cl)cc34)CC2)cc1
InChIKey: ULZXHDQJXNLMQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 159.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 597.25, ALogP 7.84, HBA 4, HBD 1, PSA 42.58, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UKSRLPIFMWELTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 437.5, ALogP 1.42, HBA 9, HBD 1, PSA 111.63, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3)cc2F)N1CC(C)(C)F
InChIKey: XKYAKCQZMYWSSE-CHAGWJKLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UICVQJGBBAMKDX-YKJXLCRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1873.26
Compound (SMILES): Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: UBGUCDLLEIGHHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by TR FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.4, ALogP 2.95, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-BRWVUGGUSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39