lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccnc1C(=O)O
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63495
Assay: Binding affinity to Wistar rat His-tagged RAGE domain VC1 expressed in Escherichia coli by fluorescence titration method
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WSEJMFGHGIZVKP-PKTZIBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 465.56, ALogP 3.91, HBA 6, HBD 0, PSA 62.96, QED 0.55
Compound (SMILES): CCCCc1nc2cc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HAYRXNIMPIFFSE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.52, ALogP 5.46, HBA 4, HBD 1, PSA 72.19, QED 0.43
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(N)cc4)c3c2C)cc1
InChIKey: DJTCIJFILSSISZ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 5.07, HBA 6, HBD 2, PSA 77.99, QED 0.47
Compound (SMILES): CCn1c(=O)sn(C(C)C)c1=O
InChIKey: DLGHVUQYPMHDTD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 188.25, ALogP 0.67, HBA 5, HBD 0, PSA 44, QED 0.68
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccccc4)c3c2C)cc1
InChIKey: IIXUZNNUQDOARN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.47, ALogP 5.49, HBA 5, HBD 1, PSA 51.97, QED 0.5
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N(C)C)c3c2C)cc1
InChIKey: LJBBDRGVLUPWEP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.43, ALogP 3.81, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(OC)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: UTKMVWNKCOLLNQ-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 487.36, ALogP 2.37, HBA 7, HBD 1, PSA 106.05, QED 0.7
Compound (SMILES): CCN1C(=O)c2c(ncn2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CIBGEYCEURYYQL-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.31, ALogP 2.97, HBA 6, HBD 1, PSA 73.96, QED 0.81
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(c4ccccc4)CC3C(=O)O)cc2cc1OC
InChIKey: PBEXDSXSXPZSSS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 611.72, ALogP 2.42, HBA 7, HBD 4, PSA 186.64, QED 0.14
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3C(=O)O)cc(OC)c2c1
InChIKey: BXZKUTIRDNJGNJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 549.65, ALogP 1.27, HBA 7, HBD 4, PSA 186.64, QED 0.18
Compound (SMILES): Cc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2cc1C
InChIKey: KATDIJLOMDQANH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 533.65, ALogP 1.25, HBA 6, HBD 4, PSA 177.41, QED 0.18
Compound (SMILES): O=C(N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: AYFIHOYRCSORDN-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.48, ALogP 4.14, HBA 4, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): O=C(N[C@H]1CSCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: GKZSBGGSQWUDFW-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 512.52, ALogP 3.7, HBA 5, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C)C(F)(F)F)cc12
InChIKey: AVKAERHBWMNDMN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 615.67, ALogP 5.52, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: ZOHHOKZBOYRVEM-SFHVURJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 554.38, ALogP 4.51, HBA 4, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1
InChIKey: GLBJJMFZWDBELO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.1, HBA 4, HBD 2, PSA 79.37, QED 0.77
Compound (SMILES): CCCCCc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1
InChIKey: RLZPEQLIWYHFHH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.65, ALogP 7.13, HBA 4, HBD 1, PSA 61.84, QED 0.19
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc23)c1
InChIKey: OCGBVMDVBLYKEO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 465.52, ALogP 4.67, HBA 6, HBD 1, PSA 98.52, QED 0.39
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4cccc(Cl)c4)c3c2C)cc1
InChIKey: YQQZBJKNIZSBJN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.9, ALogP 6.06, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
InChIKey: ZFFZRQNMJVPVBG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.35, ALogP 4.11, HBA 3, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(Cl)cc4)c3c2C)cc1
InChIKey: JWDLGAPSTQHYCU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.9, ALogP 6.06, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccccc4OC)c3c2C)cc1
InChIKey: UIJBTRVDQVMKKA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.48, ALogP 5.42, HBA 5, HBD 0, PSA 49.17, QED 0.46
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: PMHVFNYNPNKNRO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: The inhibitory activity on pig liver 4-hydroxyphenylpyruvate dioxygenase (HPPD) was evaluated.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.23, ALogP 3.2, HBA 5, HBD 1, PSA 97.51, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)OC1=CC(=O)CCC1
InChIKey: CALGUVSKSDBEDW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.25, ALogP 2.21, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CCC(=O)OC1=CC(=O)CCC1
InChIKey: LOLXFWMKMXXBAU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibitory activity against HPPD(4-hydroxyphenylpyruvate Dioxygenase) from pig liver using enol borate assay method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 168.19, ALogP 1.58, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCCC3)cc2cc1OC
InChIKey: YBQGRLSILNSEAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 577.7, ALogP 2.05, HBA 7, HBD 4, PSA 186.64, QED 0.15
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(N)c4)ncc(N)c3=O)nc2c1
InChIKey: KCPCIJRBSCGYDV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 566.57, ALogP 2.61, HBA 11, HBD 3, PSA 185.43, QED 0.14
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc([N+](=O)[O-])c4)ncc(N)c3=O)nc2c1
InChIKey: CONJELOHGJTPRI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 596.56, ALogP 2.94, HBA 12, HBD 2, PSA 202.55, QED 0.1
Compound (SMILES): O=P(O)(O)Oc1ccccc1
InChIKey: CMPQUABWPXYYSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SH2 domain of human p60 c-Src tyrosine kinase using surface plasmon resonance (SPR) assay.
Measurement: IC50 = 3500000 nM (pChEMBL 2.4600000381469727)
Descriptors: MW 174.09, ALogP 1.16, HBA 2, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCSC[C@H](NC(=O)c3ccc(OP(=O)(O)O)cc3)C2=O)cc1
InChIKey: UZDFCZCYSCDZQH-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 537.53, ALogP 3.57, HBA 6, HBD 3, PSA 139.96, QED 0.39
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(C)CC(=O)O)cc2cc1OC
InChIKey: KBSPKDKYKLWVHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.56, ALogP 0.1, HBA 7, HBD 4, PSA 186.64, QED 0.18
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KTUBNDBMOURRNR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.63, ALogP 0.17, HBA 7, HBD 4, PSA 180.65, QED 0.15
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(OC)cc2c1
InChIKey: NBMIYCTZWMMVER-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.59, ALogP 0.11, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: CXPVMEQWLSMBDT-JAIGLRJXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 816.02, ALogP 0.94, HBA 10, HBD 9, PSA 249.53, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: NPPLNDSCZRLFNU-LSCWTOAESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 935.14, ALogP -0.12, HBA 12, HBD 12, PSA 327.54, QED 0.04
Compound (SMILES): CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of [3H]- PDBu binding to peptide C, rat brain PKC gamma
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): NCCc1c[nH]c(-c2cccc(Cl)c2)n1
InChIKey: DHGUFKPZDMQBED-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 221.69, ALogP 2.23, HBA 2, HBD 2, PSA 54.7, QED 0.84
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: UYQJMOHRDQCUAJ-FJNYLYSMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 455.6, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2c1
InChIKey: ANFUOPWETFCVBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.62, ALogP 0.64, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(Cl)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: RHTSWGZKPCQUKZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.96, ALogP 6.05, HBA 4, HBD 1, PSA 61.84, QED 0.32
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NHSVBDDNXGYWCO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.49, ALogP 5.15, HBA 4, HBD 1, PSA 72.19, QED 0.46
Compound (SMILES): [O-][S+](Cc1[nH]c2ccccc2c1[S+]([O-])c1ccccc1)c1ccccc1
InChIKey: AMRCRTWECQWVMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 379.51, ALogP 4.64, HBA 2, HBD 1, PSA 61.91, QED 0.51
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.45, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: KFFUMWAFMBSHHP-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3C(=O)O)cc2c1
InChIKey: HRUNILXQCHAYLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.62, ALogP 1.26, HBA 6, HBD 4, PSA 177.41, QED 0.21
Compound (SMILES): CCOc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CCOC)CC(=O)O)cc2cc1OCC
InChIKey: XLXHQOCNJYGKSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 567.67, ALogP 0.9, HBA 8, HBD 4, PSA 195.87, QED 0.12
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cc(OC)c2cc(OC)ccc2c1
InChIKey: NCICYVLMDRITCE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 539.61, ALogP 0.12, HBA 8, HBD 4, PSA 195.87, QED 0.14
Compound (SMILES): Cc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3C(=O)O)cc2c1
InChIKey: BNRQGXQNJUJKJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.63, ALogP 1.56, HBA 5, HBD 4, PSA 168.18, QED 0.23
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CC(F)(F)C(F)(F)C3)cc12
InChIKey: HPVBBJZDKHHAJL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 645.68, ALogP 5.62, HBA 6, HBD 2, PSA 106.5, QED 0.23
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CCCC3)cc12
InChIKey: FARHPKVVFVBCNT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 573.72, ALogP 5.12, HBA 6, HBD 2, PSA 106.5, QED 0.29
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3ccccc23)C(C(=O)O)C1
InChIKey: NBVIMSCXOKVPAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.6, ALogP 1.25, HBA 5, HBD 4, PSA 168.18, QED 0.23
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)NO)C1CN(C(=O)C(F)(F)F)C1
InChIKey: DTDSTJLDFHAYIW-CGXNFDGLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 521.49, ALogP 1.47, HBA 6, HBD 5, PSA 139.2, QED 0.28
Compound (SMILES): CCOC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: LMEIQGFMYLKIMU-NGSHPTGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 525.6, ALogP 2.32, HBA 7, HBD 5, PSA 148.43, QED 0.26
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: BADTYUHLCFJVTK-ZGAORZAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory concentration required for antagonist activity against oxytocin receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 636.54, ALogP 3.59, HBA 6, HBD 3, PSA 151.03, QED 0.28
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2cccs2)C(N)=O)C1=O
InChIKey: JRKMSSIREGTHDQ-QASNXKAYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibitory concentration required for antagonist activity against oxytocin receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.68, ALogP 2.35, HBA 7, HBD 3, PSA 151.03, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(C)cc4)c3c2C)cc1
InChIKey: ZGHBPLCFZKJLOJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.48, ALogP 5.72, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)O
InChIKey: RABJRVWIRCPRHL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.63, ALogP 2.24, HBA 6, HBD 2, PSA 119.91, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: HHELCLHDYXLYEA-GQPVCAJPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.59, ALogP 5.54, HBA 3, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3C(=O)O)ccc2c1
InChIKey: CXGAUIOZIUCWST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 505.6, ALogP 1.01, HBA 6, HBD 4, PSA 177.41, QED 0.21
Compound (SMILES): C#Cc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1
InChIKey: OAEIWTGUZXTPAT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.54, ALogP 5.38, HBA 4, HBD 1, PSA 61.84, QED 0.37
Compound (SMILES): CCN1C(=O)c2c(nc(OCc3ccccc3)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: IZTKZRLNXUQDOD-HSZRJFAPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 542.04, ALogP 5.13, HBA 7, HBD 1, PSA 83.19, QED 0.33
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(O)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: YIIRGNVGJGOGIP-MRXNPFEDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.94, ALogP 2.65, HBA 7, HBD 2, PSA 117.05, QED 0.56
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIKey: SEAXPFZOFZLHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.79, ALogP 4.07, HBA 2, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIKey: KTNJDRXZRDQUKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 317.8, ALogP 4.76, HBA 3, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CN(C)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HPHMHCRNJVKYKE-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-N
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at +40 mV
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(O)CC(=O)N1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)CC1
InChIKey: NCJLNTOBRLDGIB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.53, ALogP 2, HBA 5, HBD 1, PSA 94.05, QED 0.74
Compound (SMILES): O=C(O)COC1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)CC1
InChIKey: RENVXDKFHIXEOI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.52, ALogP 2.45, HBA 5, HBD 1, PSA 86.21, QED 0.81
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-TYDKRXPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)P(=O)(O)O
InChIKey: MONZTFSZTWQCKH-IJFRVEDASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 302.35, ALogP 3.9, HBA 2, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): Cn1cncc1C(O)(C#Cc1cccc(N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZPHPMNJCCXXCGX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.53, ALogP 4.98, HBA 5, HBD 2, PSA 87.86, QED 0.3
Compound (SMILES): CCn1sc(=O)n(CC)c1=S
InChIKey: LDHHNMNHSWWSNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.29, ALogP 1.48, HBA 5, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2c(c1)Sc1ccccc1O2
InChIKey: KLJYRWBIDUISDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 551.65, ALogP 1.2, HBA 8, HBD 4, PSA 186.64, QED 0.14
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC[C@H](C)CC(F)(F)F)cc12
InChIKey: ULMFXAMQUGLVGA-LJQANCHMSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 615.67, ALogP 5.52, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): CCCCc1nc2cc3ccccc3cc2c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: AZRVZCUDKUWNBE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 462.55, ALogP 6.31, HBA 4, HBD 1, PSA 72.19, QED 0.29
Compound (SMILES): CCCOc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIKey: VPXQWXSJNRBJLZ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 309.41, ALogP 4.44, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): CCN(CC)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HXBKNTPSKWVIGR-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.55, ALogP 5.19, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LPPZLSXKLZOBLE-FOKACHAHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 5.79, HBA 3, HBD 4, PSA 123.93, QED 0.16
Compound (SMILES): CCn1c(=O)sn(C)c1=O
InChIKey: GAXSFPVDRLQTCI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against recombinant rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.2, ALogP -0.37, HBA 5, HBD 0, PSA 44, QED 0.56
Compound (SMILES): Cc1ccc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)CC3CCCO3)cc2c1
InChIKey: TZASXSMRUFAWJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.62, ALogP 0.94, HBA 6, HBD 4, PSA 177.41, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KKBOHNYRLUVWLZ-GQPVCAJPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.59, ALogP 5.4, HBA 3, HBD 4, PSA 123.93, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(C(F)(F)F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BLMRTDYMHKHENU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.52, ALogP 5.65, HBA 6, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): CCOc1cccc(-n2c(C)c3c(C)nnc(C)c3c2C)c1
InChIKey: PELWJJXZULETKS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 4.05, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)SC(C)C(=O)N1CCCC1C(=O)O
InChIKey: JFGSPCGBBXYKKA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.51, ALogP 2.75, HBA 5, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(N)c3=O)nc2c1
InChIKey: XTLKGPCVQYOEJO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): COc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: ORAVNVBIQVBAJU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 541.54, ALogP 3.39, HBA 9, HBD 2, PSA 142.34, QED 0.27
Compound (SMILES): O=C(O)c1cc(NC(=O)C2Cc3ccccc3CCCCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: BUENLNVBYHVBJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for Cholecystokinin type B receptor antagonistic activity in which 20 pM [125I]BH-CCK-8S was used to label CCKB/gastrin binding sites in mouse cortical homogenates
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 717.82, ALogP 5.93, HBA 6, HBD 5, PSA 181.79, QED 0.15
Compound (SMILES): O=C(O)c1cc(NC(=O)C2Cc3ccccc3CCCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GWUWNWCPCJCOPC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for Cholecystokinin type B receptor antagonistic activity in which 20 pM [125I]BH-CCK-8S was used to label CCKB/gastrin binding sites in mouse cortical homogenates
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 703.8, ALogP 5.54, HBA 6, HBD 5, PSA 181.79, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: YWCAGHGPKWYRLG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.52, ALogP 3.72, HBA 4, HBD 1, PSA 73.74, QED 0.69
Compound (SMILES): O=C(O)CCCCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: ATLVGYXVTSMMQV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding of fibrinogen to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 359.47, ALogP 2.94, HBA 4, HBD 1, PSA 73.74, QED 0.79
Compound (SMILES): CCN1C(=O)c2c(nc(C(F)(F)F)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: GXNXTMVZIZJJAG-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 433.43, ALogP 3.53, HBA 6, HBD 0, PSA 62.96, QED 0.74
Compound (SMILES): CCN1C(=O)c2c(ncn2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LERQZNAEHLUEQY-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.44, ALogP 2.51, HBA 6, HBD 0, PSA 62.96, QED 0.84
Compound (SMILES): COC(=O)CN1N=C(c2ccc3nc(C4CC4)n(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)C(C)CC1=O
InChIKey: UTTGGRMHROJJKK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 induced contractions in isolated rabbit aortic rings
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.65, ALogP 4.55, HBA 9, HBD 1, PSA 131.25, QED 0.27
Compound (SMILES): O=c1oc(/C2=C/CCCCCC2)nc2ccccc12
InChIKey: XBQMYPWQZXNMLY-XYOKQWHBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.32, ALogP 3.93, HBA 3, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4cccc(OC)c4)c3c2C)cc1
InChIKey: DZABKYCZIRGGQX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.48, ALogP 5.42, HBA 5, HBD 0, PSA 49.17, QED 0.46
Compound (SMILES): CCN(CC)CCCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: SHORJVPMMAZEFL-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.58, ALogP 5.58, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)NO)C1CCNCC1
InChIKey: NBMKDWPDVFVJGY-LUKWVAJMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.54, ALogP 1.45, HBA 6, HBD 6, PSA 130.92, QED 0.28
Compound (SMILES): CC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: JCFYPSQTTQQSEU-NGSHPTGOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 495.58, ALogP 1.71, HBA 6, HBD 5, PSA 139.2, QED 0.29
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIKey: PNNKFYQBFUGYEX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 295.39, ALogP 4.05, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3oc4ccccc4c3c2)C(C(=O)O)C1
InChIKey: UTLIPHKZGPIDBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.62, ALogP 2, HBA 6, HBD 4, PSA 181.32, QED 0.18
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: JTTXGFLVSXMDQC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.58, ALogP 0.85, HBA 7, HBD 4, PSA 190.55, QED 0.14
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(-c4ccccc4)ccc3o2)c1=O
InChIKey: XFDZXYJVOIPVDN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: inhibitory activity was evaluated against chymase from human heart.
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 587.61, ALogP 5.05, HBA 8, HBD 2, PSA 133.11, QED 0.23
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc12
InChIKey: ULMFXAMQUGLVGA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 615.67, ALogP 5.52, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC[C@@H](C)CC(F)(F)F)cc12
InChIKey: ULMFXAMQUGLVGA-IBGZPJMESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 615.67, ALogP 5.52, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C\C1CC1
InChIKey: VOHIPQMYFVAQPS-MLPAPPSSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 214.31, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.51
Compound (SMILES): CC(C)(C)COCC(O)CNC(C)(C)C
InChIKey: NCGGOJYEEKAQDS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 217.35, ALogP 1.8, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc3c(cc2c1)OCCO3
InChIKey: CPCGYQXBIVPIAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 537.6, ALogP -0.13, HBA 8, HBD 4, PSA 195.87, QED 0.15
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QJFFTLVBAUWXGE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.96, ALogP 5.29, HBA 6, HBD 1, PSA 89.35, QED 0.35
Compound (SMILES): CCOc1ccccc1-n1c(C)c2c(C)nnc(C)c2c1C
InChIKey: BPSOINWXAMMGJQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 295.39, ALogP 4.05, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)OC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIKey: YEXQQQZDCCDPJD-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.53, ALogP 3.2, HBA 5, HBD 1, PSA 93.14, QED 0.6
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)c1cccc2ccccc12)C(=O)N(CC(=O)O)CC1CCCO1
InChIKey: VIRVUMPNOYKZHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 505.6, ALogP 0.84, HBA 6, HBD 5, PSA 174.91, QED 0.16
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: UCPOMLWZWRTIAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): CCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VOBVDPFXWONEMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.57, ALogP 5.33, HBA 6, HBD 1, PSA 89.35, QED 0.31