lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCOc2cc(=O)oc3ccccc23)nn1
InChIKey: PVMJQIMGDQDXAS-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 4.47, HBA 7, HBD 0, PSA 79.38, QED 0.39
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1NC(=O)N1CCOCC1)NC(=O)C2=C(C)C
InChIKey: NVGJQSIUOWLROS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 486.55, ALogP 3.11, HBA 6, HBD 3, PSA 126.07, QED 0.56
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: AMPRLLGEFLMBDW-ODGZPJQYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 718.27, ALogP 3.85, HBA 9, HBD 3, PSA 173.1, QED 0.31
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(I)cc21
InChIKey: FSXJEJKVBFRVTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.15, ALogP 1.69, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: YILVZESGQQZUEA-KKFDQILXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 538.65, ALogP 1.74, HBA 7, HBD 3, PSA 153.52, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CSCCC3=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: SEVABZKDGIDKRG-SLKPVVLPSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 2190.52
Compound (SMILES): Nc1ccc2ncc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)cc2n1
InChIKey: KLDPIDGOSALDOV-MHZLTWQESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.49, ALogP 3.77, HBA 5, HBD 1, PSA 92.42, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Cn2cncn2)c2cc(C3CC3)oc12
InChIKey: NJDLNTJZUOLOBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed in baculovirus infected Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 297.31, ALogP 2.79, HBA 6, HBD 0, PSA 70.15, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(-c3cc(F)cc(F)c3)o2)C2=C(CCCC2=O)N1
InChIKey: YQFRQKBRNOZWJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at doxycyclin-induced GPR41 (unknown origin) overexpressed in HEK293 cells assessed as decrease in forskolin-induced cAMP level
Measurement: EC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.51, ALogP 6.14, HBA 4, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c1
InChIKey: YEZPBFAECVWUPG-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.41, ALogP 1.38, HBA 6, HBD 2, PSA 110.38, QED 0.77
Compound (SMILES): CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O
InChIKey: UFLPIEPPBSOXHK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.88, ALogP 3.14, HBA 6, HBD 2, PSA 97.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@](C)(NC(=O)OCc1ccccc1)C(F)(F)F)C(C)C)[C@@H](O)CC(=O)O
InChIKey: SLBRMBGWQXMIDG-UKOFQTNFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 775.86, ALogP 2.53, HBA 9, HBD 8, PSA 232.49, QED 0.09
Compound (SMILES): c1ccc(CN2CCC(NCCCCCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: ZBPJIEQJMNSVBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 439.65, ALogP 6.61, HBA 3, HBD 1, PSA 20.2, QED 0.28
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3nc4c(C(F)(F)F)cccn4c3=O)c2)C[C@H](C)C1
InChIKey: FNXVMILWZUOFQU-NXHRWCDGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.42, ALogP 3.35, HBA 7, HBD 0, PSA 70.01, QED 0.5
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CF)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: UXZUCSZMYWJVDR-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.55, ALogP 4.46, HBA 4, HBD 2, PSA 62.81, QED 0.41
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2cncs2)cc1.Cl.Cl
InChIKey: AHRTXLGFVIEWEV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCC(N(C)C)CC1
InChIKey: SOBTYTLFUFDEOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 68.74 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.14, ALogP 5.36, HBA 8, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): C[C@H]1CN(c2ccc(Cl)nn2)CCN1C(=O)Cc1ccc(C2CC2)c(F)c1
InChIKey: NXVZJHRMNNHAHE-ZDUSSCGKSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388.87, ALogP 3.43, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OC[C@@H](C)O)nc(N2CCOCC2)c1
InChIKey: XXIWLSDMUCJRPD-MOPGFXCFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 522.57, ALogP 4.46, HBA 6, HBD 2, PSA 87.16, QED 0.56
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2COC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZHPJAOCNPLNSAS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 599.73, ALogP 4.13, HBA 8, HBD 2, PSA 110.59, QED 0.32
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nnc(C)n1-2
InChIKey: UDNMAMLIBGKSPB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 418.47, ALogP 1.96, HBA 11, HBD 1, PSA 111.18, QED 0.53
Compound (SMILES): Cc1nc2oc3c(N4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: XTGUHJNHPASJKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 288.74, ALogP 3.25, HBA 5, HBD 0, PSA 55.05, QED 0.69
Compound (SMILES): Cc1nc(C(C)c2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: ZQHZWNPISYLBAX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 391.43, ALogP 3.12, HBA 5, HBD 3, PSA 112.41, QED 0.6
Compound (SMILES): C#CCNc1c2c(nc3ncnn13)CCC2
InChIKey: RCNQJHZBLFZPCN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 280000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 213.24, ALogP 0.66, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn3c2CCC3)CC1
InChIKey: XWBGDNOZZLIRHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.48, ALogP 1.75, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc([N+](=O)[O-])c1
InChIKey: CYTDYHLGVZPCTI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): O=C(CNCCCCNCC(=O)Nc1c2c(nc3c1CCC3)CCCC2)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: GSBGMPKFLCWHGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 544.74, ALogP 3.75, HBA 6, HBD 4, PSA 108.04, QED 0.32
Compound (SMILES): Cc1ccccc1CCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: FWCYYJOMRRUBHU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 342.4, ALogP 1.9, HBA 5, HBD 4, PSA 90.82, QED 0.48
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccc(O)cc2)s1)Cc1ccccc1
InChIKey: FLPBMLUTSNLCQU-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.51, ALogP 4.37, HBA 4, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(C(=O)N(C)C)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: OENANRXBVGSAKQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.54, ALogP 4.74, HBA 4, HBD 1, PSA 78.53, QED 0.42
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AJQGJOSWZUAVFV-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 461.53, ALogP 1.28, HBA 8, HBD 2, PSA 120.3, QED 0.42
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: FHNPGKFSVMZHGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 457.59, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): COc1cccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: STOWMPUHSCFOSF-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 1, PSA 99.36, QED 0.74
Compound (SMILES): CP(C)(=O)c1nccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: OZIBOKYMPVXMRJ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.49, ALogP 3.65, HBA 7, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-c4cnoc4)c3c2)c1
InChIKey: XDPZIMBOLIRSMT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.35, ALogP 4.61, HBA 5, HBD 2, PSA 75.97, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: MMOKFCRWZNHOQK-XLQCLRHOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 645.99, ALogP 8.04, HBA 4, HBD 3, PSA 96.53, QED 0.06
Compound (SMILES): COCc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIKey: DIQYEABJOBHDEJ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 52040 nM (pChEMBL 4.28000020980835)
Descriptors: MW 494.65, ALogP 7.05, HBA 6, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl
InChIKey: WOBPZFKXPCYOLU-ODLFYWEKSA-N
Target: EIF4E/EIF4G1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04637
Assay: Inhibition of eIF4E/eIF4G (unknown origin) interaction by TR-FRET-based high-throughput screening analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 455.94, ALogP 5.7, HBA 5, HBD 1, PSA 70.75, QED 0.39
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(N(C)C)ncn3)cc1-2)C(N)=O
InChIKey: QRLJPBSQJHRBPS-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 390.44, ALogP 3.02, HBA 6, HBD 1, PSA 90.57, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: RCSBCMNEHBFENF-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 587.65, ALogP 4.38, HBA 8, HBD 2, PSA 118.81, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NCCCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: JUZDMKIOOFSTKR-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.92
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)[C@@H](C)O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: PWJPLFZXYZBYSM-QPPBQGQZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.59, ALogP 3.87, HBA 5, HBD 3, PSA 83.04, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: ITOCNBUUDLLSTD-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.61, ALogP 3.07, HBA 6, HBD 3, PSA 125.04, QED 0.31
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIKey: UMKLFWMQTDMELK-GOSISDBHSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.99, ALogP 4.05, HBA 6, HBD 2, PSA 57.62, QED 0.51
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccccc1
InChIKey: SGLSVXHGYJMGDP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.47, ALogP 4.9, HBA 3, HBD 1, PSA 58.22, QED 0.51
Compound (SMILES): FC(F)(F)[C@H]1CC[C@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: NMSIXQATFTUNGS-MQMHXKEQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.85, ALogP 4.6, HBA 5, HBD 0, PSA 49.17, QED 0.67
Compound (SMILES): COCCCNc1nncc2c1sc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: XPMBAHMYJGOLRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.93, QED 0.71
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OCCNC)nc1
InChIKey: LPDWBZXHCHXSFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 483.61, ALogP 3.4, HBA 6, HBD 4, PSA 125.21, QED 0.36
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIKey: AIQOVCJXPWANAU-CFFPXWAKSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to E-selectin SCR2 domain (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 17800 nM (pChEMBL 4.75)
Descriptors: MW 592.68, ALogP -0.35, HBA 12, HBD 7, PSA 204.83, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(-c2nn[nH]c2-c2cc3c(-c4cccc(O)c4)nnc-3co2)cc1Br)C(F)(F)F
InChIKey: UFRLSMUZQQWLDR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 566.32, ALogP 5.06, HBA 8, HBD 2, PSA 134.86, QED 0.31
Compound (SMILES): CC(C)=C(C#N)C(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: MONUBFRHKROXMW-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 547.41, ALogP 7.12, HBA 3, HBD 1, PSA 72.78, QED 0.27
Compound (SMILES): COc1cccc(OC)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: FMQIYLHZECZAPT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 549.55, ALogP 5.99, HBA 8, HBD 0, PSA 84.06, QED 0.25
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: SWMJVWOITKPBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: VTZLXMQBXAOBJF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.46, ALogP 5.04, HBA 3, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): CC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: UXYXNUCYGINIPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.52, ALogP 1.58, HBA 8, HBD 2, PSA 141.91, QED 0.65
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)c1cccc(=S)n1C2
InChIKey: QRWSVLDXNVVBSY-VHSXEESVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B/NS3 protease expressed in HEK293 cells cotransfected with CFP-trrg-YFP incubated for 24 hrs by FRET assay
Measurement: IC50 = 13540 nM (pChEMBL 4.869999885559082)
Descriptors: MW 220.34, ALogP 2.27, HBA 3, HBD 0, PSA 8.17, QED 0.62
Compound (SMILES): COc1ccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)cc1OC
InChIKey: VAHOCEPUEALWID-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 45.16 nM (pChEMBL 7.340000152587891)
Descriptors: MW 642.13, ALogP 7.49, HBA 8, HBD 2, PSA 97.84, QED 0.14
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCc3ccc(Br)cc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XKNUYIAJCLYKQR-HNWNZWKWSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 242.87 nM (pChEMBL 6.619999885559082)
Descriptors: MW 693.77, ALogP 7.14, HBA 6, HBD 3, PSA 98.58, QED 0.29
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ncc(C)cn3)CC2)s1
InChIKey: TTXNJSUWFWMPHR-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 57.38 nM (pChEMBL 7.239999771118164)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: UEQLNMFCUDTABD-GMJGJGMMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 10 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 856.87, ALogP -2.49, HBA 12, HBD 11, PSA 359.21, QED 0.05
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Br)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: OXOVALCFOKGNKI-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 516.42, ALogP 5.78, HBA 3, HBD 4, PSA 81.84, QED 0.18
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)cc(F)c2cc1F
InChIKey: SBWUALHOQKSQLQ-KZIULOJKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.55, ALogP 3.33, HBA 9, HBD 4, PSA 134.25, QED 0.28
Compound (SMILES): C#CC(=O)N1CCn2cccc2C1c1ccccc1
InChIKey: LANANYVSZFMJHR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGas
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 250.3, ALogP 2.05, HBA 2, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1-n1cnnn1
InChIKey: IDRITXBRDVUIEC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 210.62, ALogP 1.32, HBA 5, HBD 0, PSA 52.83, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)c1ccc(Br)cc1
InChIKey: LQEAHUPAJLHLCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 668.6, ALogP 6.48, HBA 8, HBD 2, PSA 104.62, QED 0.16
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@H]4CCCOC4)c3)nc2c1
InChIKey: MRPGRZWGDIQVPS-INIZCTEOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.3
Compound (SMILES): NC(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
InChIKey: UVGVVABOPBNNLJ-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.03, ALogP 2.78, HBA 9, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: HPEKBKAQAMOWBR-CQSZACIVSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 561.45, ALogP 4.07, HBA 7, HBD 1, PSA 121.38, QED 0.38
Compound (SMILES): COc1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CCC3)c1
InChIKey: HKCYUUNVLRXHSQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 9134 nM (pChEMBL 5.039999961853027)
Descriptors: MW 478.61, ALogP 5.66, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCN)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: BWXRVBZSPGHFIP-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.34, ALogP 4.73, HBA 6, HBD 2, PSA 94.64, QED 0.43
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c3c(c4ccccc42)CN(C(=O)NCc2ccc(C(=O)NO)cc2)CC3)cc1
InChIKey: HTZVXBNETZUEFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 539.68, ALogP 4.92, HBA 5, HBD 3, PSA 89.84, QED 0.21
Compound (SMILES): Cc1nc2oc3c(NC4CC(F)(F)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: VIXVWWWRMBHSEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.75, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): CCOc1ccccc1-c1cnc(C(=O)NC/C=C/S(C)(=O)=O)o1
InChIKey: XHTGXOYWVNOMTJ-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.4, ALogP 2.03, HBA 6, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2cccc(C(=O)NO)c2)cc1
InChIKey: NAUHIBGKLGCRKN-YVLHZVERSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 0.66, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-c3cccc(F)c3)c2c1
InChIKey: MXRQDKCTUKXQTE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.38, ALogP 5.13, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): O=c1c2ccccc2c(-c2ccc(F)cc2)nn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIKey: PTGSWKQPTVXYQQ-QWFCFKBJSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in Escherichia coli TUNER (DE3) incubated for 20 hrs in presence of IPTG by fluorescence anisotropy
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 398.39, ALogP 1.81, HBA 7, HBD 2, PSA 93.81, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: WTEZRLDLGQMXRU-CKLLNBRHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.61, ALogP 4.93, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PCRKJFKFSINGCC-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.46, ALogP 2.17, HBA 6, HBD 2, PSA 147.19, QED 0.44
Compound (SMILES): CC[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)CC[C@@H]1C(=O)NCCCc1cn(CCC(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: JALMLQRIUDPEBE-YJEDJGEXSA-J
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to sialyl LewisX mimetic 21a pretreated Blue-NHS-labelled E-selectin Lec-EGF/SCR1/SCR2 domain (unknown origin) measured after 20 mins by microscale thermophoresis
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1300.4
Compound (SMILES): COC(=O)CC[C@H](NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C(=O)OC
InChIKey: YMNFVQKZJBMNQU-GQHMWKDWSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 622.8, ALogP 6.16, HBA 7, HBD 3, PSA 131.03, QED 0.3
Compound (SMILES): O=C(O)COc1ccc2c(c1)oc(=O)c1ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIKey: DUPNPAYMNKSYKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.94, ALogP 5.06, HBA 7, HBD 2, PSA 135.8, QED 0.16
Compound (SMILES): O=C(NNC(=S)Nc1cccc(OCc2ccccc2)c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: ZRJZBIPERNHAKJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 543.65, ALogP 6.59, HBA 4, HBD 4, PSA 91.07, QED 0.14
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cn[nH]c1)NC(=O)C2=C(C)C
InChIKey: CASVHGVXYJLWHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.48, ALogP 3.63, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JYFBYNCDWSFSQZ-CQSZACIVSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.36, ALogP 5.3, HBA 6, HBD 1, PSA 76.16, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCNCc2csc(-c3ccccc3)n2)CC1
InChIKey: VHXCLRNNWLJTCS-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.59, ALogP 3.84, HBA 6, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: TUOBKNKUSLWHLI-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 456.55, ALogP 3.53, HBA 7, HBD 2, PSA 104.68, QED 0.48
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc[nH]n3)cc1-2)C(N)=O
InChIKey: BYEHTAOEESBHDK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay relative to control
Measurement: IC50 = 439.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.36, ALogP 2.89, HBA 4, HBD 2, PSA 90.23, QED 0.77
Compound (SMILES): COc1c(OCC2CCOCC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: IDBAOIRFGBJNEO-AREMUKBSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.099 nM (pChEMBL 10)
Descriptors: MW 854.83, ALogP 9.88, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cc2ccccc2o1)C(=O)NC1CC1
InChIKey: JQJWLIWOKQELCS-SDNWHVSQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 100.17, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C(C)(C)Cc1ccccc1)C(=O)N[C@H](B(O)O)C1CCC1
InChIKey: JKNNXHOSJNNLKZ-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.97
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: DSHIIWNVQBDQQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 min followed by substrate addition and measured after 60 min by Ellman's method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 514.63, ALogP 8.73, HBA 4, HBD 0, PSA 35.64, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: FWDMSCCFXWXHBN-DVSHOQRISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 4940.49
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc([N+](=O)[O-])cc3)cn2)CC1
InChIKey: XEYSVWAKHBLECS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455.47, ALogP 3.46, HBA 6, HBD 1, PSA 112.44, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(-n4ccc5cnc(Cl)nc54)ncc3c2)c1
InChIKey: MMQMGRGIZFPBSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.86, ALogP 4.7, HBA 7, HBD 0, PSA 74.95, QED 0.39
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CCN2CCC(F)(F)CC2)cc1
InChIKey: NANMKEQAFZLLPL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 556.7, ALogP 5.68, HBA 4, HBD 3, PSA 94.3, QED 0.35
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59