lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: YGKMVNAZUALJON-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.56, ALogP 3.47, HBA 6, HBD 1, PSA 84.66, QED 0.58
Compound (SMILES): CC(C)n1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: FJOJQWFVZWXLMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 478.54, ALogP 5.25, HBA 4, HBD 1, PSA 68.17, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(O[C@H]3CC[C@@H](O)C3)ccn2)c1
InChIKey: WZDBZGPIKISDJR-LZQZEXGQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.5, ALogP 3.1, HBA 7, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(Cl)c1
InChIKey: YUUXITWSLZIKSQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.99, ALogP 2.54, HBA 6, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(F)cc(F)c1
InChIKey: OXLTYAJJHQZIRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.32, ALogP 1.34, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
InChIKey: GODYJVJUBKYVOU-FIBWVYCGSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 663.85, ALogP 3.38, HBA 8, HBD 4, PSA 168.52, QED 0.23
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OCC)cc3)c3c(N)ncnc32)CC1
InChIKey: LGOFWACRHDYVNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.59, ALogP 2.97, HBA 8, HBD 1, PSA 102.4, QED 0.36
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SCLLZBIBSFTLIN-INOGPEIASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human GDP-bound KRAS G12D mutant assessed as inhibition of SOS1-catalyzed nucleotide exchange by measuring KRAS G12D mutant/GTP/c-Raf1 complex formation incubated for 120 mins followed by incubation with SOS1 and GTP for 60 mins followed by addition of c-Raf1 for 60 mins and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
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(-c3nccs3)nn2)[C@H]1O
InChIKey: ZIZAELBWRIEOPV-QBWHYDRNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 641.65, ALogP 1.45, HBA 15, HBD 3, PSA 162.69, QED 0.24
Compound (SMILES): O=C(CCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: BGFOEUFOBZQIEL-MTJSOVHGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.52, ALogP 3.15, HBA 6, HBD 4, PSA 137.98, QED 0.25
Compound (SMILES): CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: RJRFTIAUJCQDFV-UTGUJQJDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.46, ALogP -1.74, HBA 8, HBD 5, PSA 174.2, QED 0.36
Compound (SMILES): C[C@H](Cc1nncn1C)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YJGCXURQSUGWTC-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 401.39, ALogP 3.74, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CNc1ccc2ccc(OCc3cc(CO)cc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: YHYBCSMFDJLAJA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 426.48, ALogP 3.87, HBA 7, HBD 4, PSA 121.97, QED 0.33
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(O)cc1
InChIKey: JQQNNROQIYRCMC-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 201.22, ALogP 1.15, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]1CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VNKGTZHAAMHYKK-HBLZZUKZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1984.32
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)o1)C(=O)O
InChIKey: ZVEHQOPZXBHMNL-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.17, ALogP 1.85, HBA 4, HBD 3, PSA 105.56, QED 0.76
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)CNC1=O
InChIKey: KULBLQGJDWZVDS-FHWLQOOXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 615.72, ALogP -0.98, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C=CN(S(C)(=O)=O)C2
InChIKey: IOUCQMNWFBNCEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.55, ALogP 3.37, HBA 7, HBD 1, PSA 87.66, QED 0.68
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4c(C)ccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NKYKGLSIRFBRPG-RYODPJSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.53, ALogP 3.1, HBA 7, HBD 1, PSA 80.59, QED 0.44
Compound (SMILES): CN1CC(OC(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c2ccccc2)C1
InChIKey: LCZQLDNCIUZWGO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.6, ALogP 1.67, HBA 7, HBD 0, PSA 88.62, QED 0.55
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(N)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: WEEBCOREBZDJSB-WGNJMZQMSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TLR8 by cell based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.62, ALogP 2.59, HBA 8, HBD 1, PSA 90.88, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: DWFLWZLSCXJHEM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 612.02, ALogP 6.11, HBA 9, HBD 4, PSA 154.63, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(F)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: ILNGMPHJYGRKBF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.9, ALogP 4.88, HBA 8, HBD 4, PSA 141.74, QED 0.28
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c(OC)c1OC
InChIKey: XFAXOUKCNXSBLM-DHZHZOJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.07, HBA 7, HBD 2, PSA 95.7, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(/C=C/c2ccc(C(=O)NO)cc2)ccn1
InChIKey: HDJNDIGSGAGDJJ-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 346.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1cccc(C(F)(F)F)n1
InChIKey: FVRXWWPAOBAXRM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.52, ALogP 4.19, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): Cn1c(Br)c(C#N)c2c(N)ncnc21
InChIKey: IUMDMPJAQOGMFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 252.07, ALogP 1.18, HBA 5, HBD 1, PSA 80.52, QED 0.76
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CN2)c1O
InChIKey: RBXWTIUJXQLTFC-XZWHSSHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 665.28, ALogP 4.93, HBA 7, HBD 4, PSA 112.16, QED 0.15
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLBCHEDNBPWLJI-BNMXETRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1458.7
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1cccc(F)c1)CC2=O
InChIKey: WREOHUPBIMSFBR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 342.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NCCN(C)C)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CCAIGJJHLPYVQD-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3ccc(C#N)cc3)c[nH]c12
InChIKey: RTTUIIYPZFKIHD-MZJWZYIUSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as beta arrestin-2 recruitment measured after 4 hrs by beta-galactosidase based beta arrestin2 recruitment assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 388.48, ALogP 3.3, HBA 4, HBD 4, PSA 109.08, QED 0.28
Compound (SMILES): CCOC(=O)CCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: WVZYAHUNVJPRKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.56, ALogP 2.96, HBA 7, HBD 0, PSA 75.21, QED 0.48
Compound (SMILES): COC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: KARWHYQZOINCMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.9, ALogP 3.31, HBA 8, HBD 1, PSA 107.95, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccccc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)cc1
InChIKey: RUFDDQALFVGVFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.62, ALogP 4.69, HBA 8, HBD 2, PSA 138.83, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GIOUXCACRNQLEW-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.92, ALogP 5.51, HBA 6, HBD 3, PSA 91.55, QED 0.38
Compound (SMILES): CN1CCN(C2CCN(c3cc(Cl)c(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: NGCUFPTULYPMMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) measured by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 622.97, ALogP 6.39, HBA 8, HBD 2, PSA 76.63, QED 0.29
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: UKAZSLMSGRZFFC-KPSZGOFPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.89, ALogP 5.85, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-BHIYHBOVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(\N)SC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SECTUDNUKAUWDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.09, ALogP 3.76, HBA 4, HBD 1, PSA 103.72, QED 0.47
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: QZFNTDYKERMDQJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as fluorescent intensity using hydrogen peroxide as substrate by HRP interference detection assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 394.39, ALogP 2.69, HBA 8, HBD 4, PSA 140.4, QED 0.39
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCN(C)CC1)c1ccccc1
InChIKey: IBHQWHKVWRYMBH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.63, ALogP 3.71, HBA 4, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC7(CCC7)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: IGDRHBIDGCBVOZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.64, ALogP 4.92, HBA 10, HBD 1, PSA 112.8, QED 0.32
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: UWMKZOSESQVNAA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK293 cells assessed as reduction of C26:0 VLCFA synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): CNc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RVVVRZATRQMMGZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 448.47, ALogP 4.28, HBA 7, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): O=C(C(O)c1cccc(N2CC3CNCC(C2)C3(F)F)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PRLDXEWIIYEAGA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.66, ALogP 1.63, HBA 8, HBD 2, PSA 111.65, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: YTNXWWYNXWSBMK-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 330.39, ALogP 4.35, HBA 3, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIKey: UENVVEZSVBSHPN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: PXCDKWAUSFFTCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): COc1cccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: ZQRHAQLIKZVDJV-WQFMGJDKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 1.33, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): O=C(NCc1cocn1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: ZBMSSDJMQJGNNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 543.39, ALogP 4.65, HBA 7, HBD 3, PSA 142.87, QED 0.27
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Cl)c1)c1cnc(Cl)s1
InChIKey: YEHPORMCSRDVNM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 306.15, ALogP 3.84, HBA 4, HBD 2, PSA 57.51, QED 0.38
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIKey: CZEJGJZYTMLTMI-JGZJWPJOSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.95, ALogP 3.14, HBA 9, HBD 3, PSA 154.7, QED 0.39
Compound (SMILES): Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: HVBNNNFJPKGPQA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human nanoLuc-tagged BCL6 expressed in HEK293T cells coexpressing HaloTag-SMRT using NanoBRET furimazine substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.91, ALogP 4.34, HBA 8, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PAAGVINOSUIAQC-VRLWAYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: XTAYRTOFKVNHSI-WWVMWJLHSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Binding affinity to human CCL5 assessed as dissociation constant incubated for 3 mins by surface plasmon resonance analysis
Measurement: Kd = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1209.95
Compound (SMILES): Cc1c(C(=O)NCCCc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: RVDXISNWBGIAEN-JEIPZWNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: GHCPNXBCZRTSCL-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.58, ALogP 1.82, HBA 9, HBD 3, PSA 116.13, QED 0.48
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SJPRZPOIXMISSI-PDXWSVEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 774.15, ALogP 4, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1F
InChIKey: DMPPODCXXBGWET-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.49, ALogP 5.61, HBA 5, HBD 3, PSA 88.17, QED 0.32
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2ccc(F)c(C(=O)O)c2)CC1
InChIKey: GTSWJEYHIQYGTJ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: FHZMGDRRFKAEAL-RMUJJQMASA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microscale thermophoresis analysis
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2897.2
Compound (SMILES): NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: BGZLBIKFZUGNGW-ORYMTKCHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 729.84, ALogP 0.22, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: SDYMCACGHVOCEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 661.85, ALogP 6.09, HBA 9, HBD 3, PSA 106.58, QED 0.17
Compound (SMILES): O=C(C(OCC1(F)CNC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: VTXUPRPVOYVRHU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.59, ALogP 1.67, HBA 7, HBD 1, PSA 97.41, QED 0.55
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)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GXJAGZKFUWHSAH-IXIPRJPASA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at 4 times Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1324.17
Compound (SMILES): C[C@H](Cc1nncn1C1CC1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZAGDQRVIEQNEKI-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.44, ALogP 5.14, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PJEWAUHKNFUYAI-TUSWLNAQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 19142.56 nM (pChEMBL 4.71999979019165)
Descriptors: MW 865.09, ALogP -1.67, HBA 11, HBD 11, PSA 337.36, QED 0.03
Compound (SMILES): COc1cc(N2CCOCC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IBZAPXRBEJAYHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 553.99, ALogP 5.1, HBA 9, HBD 3, PSA 117.29, QED 0.26
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccc(C)c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: OBXGNCWEQDQKHJ-CIEVZJJWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.58, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5ccncn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: WSGSTGFTAKQYQM-PXXBVHOGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 619.38, ALogP -1.04, HBA 17, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(=O)(=O)C3CC3)cc2Cl)cc1
InChIKey: FIZLTMCQFRDCCY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 420.96, ALogP 4.47, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@H]12
InChIKey: QSPXDRZNKJEHEU-KJQHQIRPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK-499 binding to hERG expressed in HEK293 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.46, ALogP 4.18, HBA 5, HBD 1, PSA 89, QED 0.75
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCNC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: ZSANFPKPFUBFMG-OAQYLSRUSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.58, ALogP 2.58, HBA 10, HBD 3, PSA 127.47, QED 0.39
Compound (SMILES): O=C1c2nc3cccc(-c4ccc(F)cc4)c3n2CCN1CC1CC1
InChIKey: OHLNCNITYGSIRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.38, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)CC(O)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: OKGIUENNJXNSNR-KKLGJNPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescent plate reader
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): CN(c1ncc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1)C1CCC1
InChIKey: KQDNYQLBLUREAX-IFZRMHHFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 559.61, ALogP 3.02, HBA 12, HBD 2, PSA 142.26, QED 0.31
Compound (SMILES): CCC1CCc2cc(OC)ccc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DOEKOYKAAJOXJK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.39, ALogP 3.85, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): Nc1cc(N)c2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: UEPOZFJIJCXOLS-PXOHRUDZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.55, ALogP 2.08, HBA 11, HBD 5, PSA 180.58, QED 0.28
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CC(C)(C)N(C)C(C)(C)C3)c12
InChIKey: OFYIBBKRENLVGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.12, ALogP 5.95, HBA 7, HBD 2, PSA 113.1, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ULIOUSXOKNOZQV-ZJZGAYNASA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12
InChIKey: MOYYMSNZEWQWQJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.28, ALogP 1.92, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(-n4cccn4)cc3C(F)(F)F)C2=O)c1
InChIKey: WOLDICIJUPLRPA-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 466.47, ALogP 4.53, HBA 6, HBD 0, PSA 68.84, QED 0.43
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: SLOOASDFBYIJAG-FILUIVIOSA-O
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as reduction in OATP 1B1-mediated [3H]-pitavastatin uptake preincubated for 30 mins followed by [3H]-pitavastatin addition and measured after 2 mins by liquid scintillation analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1611.95
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCN(C(C)=O)C3
InChIKey: IPVCZLJVSCHTDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 524.62, ALogP 3.74, HBA 9, HBD 1, PSA 106.67, QED 0.29
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: QEQWSYQESDBZGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 11.28 nM (pChEMBL 7.949999809265137)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1)CC2=O
InChIKey: GIXIYAFVCREOAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 308.38, ALogP 4.74, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCO)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: WMRFQNRWUDQEIV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 532.04, ALogP 5.08, HBA 6, HBD 2, PSA 96.27, QED 0.32
Compound (SMILES): O=C(Cc1cc[nH]n1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: BFBSBANJVSVOKR-VRLWAYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C=CNC2
InChIKey: GCFSHDKAKVCTDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.46, ALogP 3.7, HBA 6, HBD 2, PSA 62.31, QED 0.8
Compound (SMILES): CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: CWLJQCPGPBYWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 289.81, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc(OCC=C(C)C)cc3O2)c(OC)c1
InChIKey: KHVIKPIDTOJTHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 368.43, ALogP 4.76, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1ccncc1
InChIKey: IOMWELPPYPWWGO-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 2.02, HBA 5, HBD 1, PSA 74.35, QED 0.78
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cc(C#Cc4ccccc4)cnc3c2)[C@@H](O)[C@H]1O
InChIKey: XOJAHUXMGQGQRV-QZQBRAAYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.58, ALogP 3.88, HBA 7, HBD 3, PSA 110.08, QED 0.33
Compound (SMILES): CCNc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
InChIKey: MRBJUWKSOGCWDO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.82, ALogP 3.33, HBA 7, HBD 3, PSA 120.04, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1352.53