lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
InChIKey: UNVXSOWQTLTJLV-JSGCOSHPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 361.37, ALogP 3.45, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: KDKFOWLSJKGLLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: QUPHPZFADGYXCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 636.71, ALogP 7.39, HBA 7, HBD 4, PSA 132.47, QED 0.12
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CCC5(CNC5)C4)n3)n2c1
InChIKey: YEZSPJXJBLNYQO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 369.42, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.73
Compound (SMILES): Cc1cc(C)c(-c2ccc(NC(C)C)nn2)c(O)c1
InChIKey: GJEGSAVRVPUKEQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.34, ALogP 3.29, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: MEFDDENEEVLEBY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of SMARCA2 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.96, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2C2=CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: AQULSVMQCMBJRL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) assessed as reduction in testosterone metabolism
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 560.67, ALogP 4.96, HBA 6, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-OALUTQOASA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: OUQLCSAVFXMEPW-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: DQYGQKHUIJMPOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.69, HBA 5, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)CC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ZJASUSZPQHCLNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 926.14, ALogP 4.34, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): CC(C)[C@H]1CCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: WVMVURCRCOOPSV-GOSISDBHSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 3.09, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(N[C@H](C)c4ccccn4)cccc23)cc1
InChIKey: FATDASVBFINTKE-OAQYLSRUSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3378 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.58, ALogP 6.17, HBA 6, HBD 1, PSA 79.94, QED 0.3
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: RKOIKQJKAURNHQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(Tfa)-AMC as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 656.14, ALogP 2.31, HBA 9, HBD 5, PSA 193.2, QED 0.07
Compound (SMILES): CCN(CC)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BFIKJUDCRRKFMU-PLQXJYEYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 731.97, ALogP 8.43, HBA 9, HBD 0, PSA 116.28, QED 0.17
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-SDDMXSHDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4cnc(F)cc4C)CC3)cc2[nH]c1=O
InChIKey: LHTXWAVCOLEKHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells by electrophysiology
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.46, ALogP 2.65, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CCN1Cc2nc(Nc3cc(OC)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: IEKFJTUMPJIWIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC cells assessed as IL-2 level pretreated for 4 hrs followed by anti-CD3/CD28 stimulation for 20 mins by HTRF method
Measurement: EC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 513.6, ALogP 3.72, HBA 9, HBD 2, PSA 120.42, QED 0.4
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1
InChIKey: JEMCGNDRKQMUOW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.43, ALogP 5.73, HBA 5, HBD 3, PSA 80.04, QED 0.34
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VMKLTAACNYFJPH-ZRZAMGCNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 686.89, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C6(C)C)CC4)CC3)no2)C(C)C)cc1
InChIKey: ZMDQNICGZRRDHD-CXACOAFGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3ccccc3)o2)c(C(=O)O)c1
InChIKey: PEYPNHICDUKODW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.43, ALogP 5.57, HBA 4, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: JBLVEUZZNXAPKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 539.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 620.55, ALogP 4.1, HBA 6, HBD 3, PSA 152.66, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)cc34)s2)cc1
InChIKey: VPHPRDRAWMMZJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD-F691L mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 5.55, HBA 9, HBD 2, PSA 115.06, QED 0.24
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: KVIVYRKKFSUTIK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 481.42, ALogP 4.74, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): O=C(O)CCCCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: IYNXAFXZSZBSQM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 395.54, ALogP 5.16, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): COC1(C(=O)N[C@@H](CCCN)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: DBAMXMMFUGUMNC-QFIPXVFZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 577.67, ALogP 2.86, HBA 11, HBD 4, PSA 164.79, QED 0.21
Compound (SMILES): CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: ZUWIDJYXRPTMQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.49, ALogP 4.28, HBA 5, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](N)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: GKWZJBVGUPPWRO-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of C-terminal His6-tagged mouse DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.85, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.67
Compound (SMILES): CCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: VLJVNHPBZHJKCV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Renilla-fused FXR (unknown origin) transfected in human HepG2 cells assessed as FXR transactivation in presence of CDCA by luciferase assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.36, ALogP 7.55, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: IGGQLMZCDCKZQG-WDAACQEESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 4289.06
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccccc2)cc1Cl
InChIKey: HAEJYEVGEBQLON-MZJWZYIUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 7576 nM (pChEMBL 5.119999885559082)
Descriptors: MW 511.03, ALogP 4.59, HBA 6, HBD 2, PSA 114.51, QED 0.21
Compound (SMILES): O=C(O)CCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: QXYQALZOIYWUJO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 353.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(c3nnc4n3-c3ccc(Cl)cc3CC3(C4)OCCO3)CC2)c1C
InChIKey: CNUHCGCEAQKGMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.99, ALogP 3.71, HBA 7, HBD 0, PSA 55.65, QED 0.57
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(Cl)c2)cc1)NC1CC1
InChIKey: XSMRNXIWRYIUHF-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.94, ALogP 5.98, HBA 5, HBD 3, PSA 109, QED 0.27
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCO6)CC4)n3-2)OCCO1
InChIKey: KAPRJGNBYKLRNX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.94, ALogP 2.82, HBA 9, HBD 0, PSA 74.11, QED 0.55
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: GSKFRCMOYLIOBN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 503.05, ALogP 4.95, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): COc1cc2ncnc(-n3nc(N)c4cc(F)ccc43)c2cc1OC
InChIKey: QOMNFFHRQMTLFI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 2.71, HBA 7, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): CC1(C)CC[C@@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: RQBSHIMZDAGLNN-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: RDZIAFQYBJYCHW-VQBGDGMRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.51, ALogP 2.31, HBA 7, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: YNONGKYTHUREKW-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: GVNVJDTXQBUYLR-RYKRWVQSSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 3541.14
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: FGMZZPSGWQQHGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 70.98 nM (pChEMBL 7.150000095367432)
Descriptors: MW 559.64, ALogP 6.67, HBA 7, HBD 2, PSA 102.51, QED 0.22
Compound (SMILES): CC(C)C(=O)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: GXKZMYCKAIFSDI-SZPZYZBQSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 702.89, ALogP 8.27, HBA 9, HBD 0, PSA 130.11, QED 0.12
Compound (SMILES): CCCCCn1nc(-c2ccco2)cc1C(=O)NC(C)(C)CO
InChIKey: BMEWGRZVWMXLNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.73
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(F)c2)cc1)NC1CC1
InChIKey: KTPQRZJSHYONCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 485.47, ALogP 4.7, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: XHSBHHSMUAKGCT-WCFGEHGBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 709.84, ALogP -4.28, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): CC(C)CCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: VJJSNNFIVGLNMC-PSWAGMNNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 702.93, ALogP 9.13, HBA 8, HBD 0, PSA 113.04, QED 0.19
Compound (SMILES): CC[C@H](C)NCc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: OEUYNUXAXGWAHE-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.04, ALogP 4.85, HBA 6, HBD 2, PSA 80.53, QED 0.39
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: BKDGYCGJTOTOOY-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.61, ALogP 5.84, HBA 5, HBD 1, PSA 41.93, QED 0.42
Compound (SMILES): O=C(Nc1n[nH]c2ccccc12)c1cc(-c2cccnc2)n[nH]1
InChIKey: YHQPCQVHTWYGPL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of 3xFlag-Puro-tagged wildtype human LRRK2 phosphorylation at Ser935 residue overexpressed in HEK293T cells incubated for 24 hrs by SDS-PAGE analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 304.31, ALogP 2.6, HBA 4, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cnn(CC(=O)O)c5)ccc43)cc2)on1
InChIKey: TWQQTZRZRMHPHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 498.54, ALogP 4.44, HBA 8, HBD 2, PSA 128.07, QED 0.34
Compound (SMILES): CCCCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: XPZWPLPLIDCHDF-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of NanoLuc-fused LIMK2 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 461.59, ALogP 5.41, HBA 3, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)c(F)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: PDKKJSNSPGZTJL-POZUXBRTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin) by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.9, ALogP 5.02, HBA 3, HBD 1, PSA 55.56, QED 0.69
Compound (SMILES): N#Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ICLJWTFQQCOBDM-LICLKQGHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 285.33, ALogP 1.96, HBA 4, HBD 1, PSA 96.31, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: ZUXJIOLLSSLCOH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human DDR2 by discoverX kinome scan assay
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.5, ALogP 5.72, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccs1
InChIKey: SFVBCXZJTQTCLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.45, ALogP 2.91, HBA 5, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cs1)NO
InChIKey: BVXWSRNXRPPEJH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 417.41, ALogP 3.56, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): COc1ccccc1CCP(=O)(O)[C@@H](N)CCC(=O)O
InChIKey: FKERPMIDILCKHY-GFCCVEGCSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.28, ALogP 1.66, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: YTNUNVBHVDLOIR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1038.21
Compound (SMILES): Cn1cc(-c2ccc3nc(C4CCOCC4)[nH]c3c2Oc2ccccc2)ccc1=O
InChIKey: WMAFFYWORUSDEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of [Lys(5,8,12,16)Ac]H4(1 to 21)-biotin from BRD3-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.14, QED 0.54
Compound (SMILES): CCCNCCCCN.Cl.Cl
InChIKey: XPJVQOGXWBMFAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 130.24, ALogP 0.72, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)C[C@H]3CCCC[C@H]32)cc1
InChIKey: ARRDDSDLXYHZRP-SJLPKXTDSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 468.5, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](Cc4ccccc4)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: SCOMZOBAHQZRAU-BNNXERKISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.75, ALogP 5.64, HBA 7, HBD 3, PSA 136.82, QED 0.13
Compound (SMILES): CC1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: JPESFWHRVFODAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.51, ALogP 3.62, HBA 7, HBD 4, PSA 124.6, QED 0.48
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FVJFATSNWFWEGK-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at Renilla-fused LIFR (unknown origin) transfected in human HepG2 cells assessed as LIFR transactivation in presence of LIF by luciferase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.31, ALogP 6.9, HBA 4, HBD 1, PSA 72.56, QED 0.34
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: JXPQCMGVIQVMKK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC(C)(C)[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BTYHHHKMVYAHBQ-HRQVEJTHSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR assessed as reduction in acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1641.91
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-PYYGQYDLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)(F)F)n3)cs2)c1
InChIKey: VWZVIASZMMIAAS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.46, ALogP 2.08, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: NEUIVPFLAWDZDI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(Cl)s1
InChIKey: ARDWPJIWKRVSIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2csc(-c3cccc4ccccc34)n2)c(C(=O)O)c1
InChIKey: JEFIEAPOIJZVGF-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.45, ALogP 4.92, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2F)n1
InChIKey: JFXPSOZCRCCEKH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QTPCQAYLBQHGKD-KRWDZBQOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SZZSPKKSTUAQNB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccsc2)cc14
InChIKey: MKEMNBPIGWRLTQ-OPXDIOCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.54, ALogP 4.56, HBA 5, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): O=C(CCCCCCOc1cccc2cccnc12)NO
InChIKey: HVHZNAVUDXEBEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate by spectramax microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CCc1cc(C#N)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JSSBPTKDOAZFMF-LSDHHAIUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: IWBXFXUMWLMJCJ-BRJLIKDPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 258.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 538.88, ALogP 4.81, HBA 5, HBD 2, PSA 101.62, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(F)cc1
InChIKey: XYUFRCGDUIGZMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 221.19, ALogP 0.52, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)cc1
InChIKey: NAWFSYJHWXDCRX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CCc1cc(-c2cccs2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: ZERHWZVMDKVJFW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.48, ALogP 5.03, HBA 5, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(C(F)(F)F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BWQZWYIPWGGCGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 307.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 552.56, ALogP 3.08, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): COc1ccccc1-c1csc(C(=O)NOCCCCCC(=O)NO)n1
InChIKey: GPWBFLZBEHDSEJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTFQISCKDQKNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.25, ALogP 1.53, HBA 4, HBD 1, PSA 89.31, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2cn(-c3ccc(F)cc3)nn2)ccc1Cl
InChIKey: FKAYDQLWWORSDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.83, ALogP 1.64, HBA 6, HBD 2, PSA 119.97, QED 0.66
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2(F)F)n1
InChIKey: UBVJLPOPRDQBPR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.42, ALogP 3.9, HBA 6, HBD 1, PSA 86.84, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: FXEQHLBDTXHELP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.52, ALogP 1.62, HBA 9, HBD 4, PSA 158.74, QED 0.44
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: GWJVNXZJSVXKGL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(C)C)C(=C)[C@@H]3C[C@H]12
InChIKey: NXMQRDBZGKMLNI-PAIYKFFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.7, ALogP 5.05, HBA 7, HBD 3, PSA 136.82, QED 0.18
Compound (SMILES): N#Cc1ccc(Nc2ncc(CO)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BTIFHVSNLZPXEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome preincubated with compound for 10 minutes followed NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.42, ALogP 5.19, HBA 7, HBD 2, PSA 114.85, QED 0.41
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccnn1C
InChIKey: SKCIKPVPGGMVGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.97, HBA 6, HBD 2, PSA 84.97, QED 0.72
Compound (SMILES): CCNCc1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: MBIQXYZNPGQHJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver microsomes CYP2C19 measured after 10 mins incubation by LC-MS analysis
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 431.25, ALogP 4.46, HBA 5, HBD 1, PSA 51.85, QED 0.65