lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC1(C(=O)Nc2ccc(Cl)cc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: PPLIUJAXWQFCOC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.05, ALogP 7.33, HBA 3, HBD 1, PSA 46.17, QED 0.49
Compound (SMILES): CC(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
InChIKey: AFDFFXDMBHJMEI-UMSFTDKQSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 595.74, ALogP 7.34, HBA 4, HBD 4, PSA 129.16, QED 0.11
Compound (SMILES): CCc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)ncn1
InChIKey: KURQZBMEMRSQSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 417.54, ALogP 5.57, HBA 6, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IWSSIMWXLDYURU-VDRLPZNMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CCCCc1cn(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(CCCC)n1
InChIKey: ILRRJRJUNNUFQM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.88, ALogP 9.78, HBA 6, HBD 0, PSA 61.42, QED 0.11
Compound (SMILES): CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc1)CC[C@@H]2N1C(=O)CCC1=O
InChIKey: PBOOLGIAJKFQQW-YATWDLPUSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 737.91, ALogP 8.96, HBA 8, HBD 0, PSA 98.8, QED 0.1
Compound (SMILES): COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: UDXWNMYENXAKPA-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.33, ALogP 3.79, HBA 5, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): O=C1N(Cc2cccc(I)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(I)c1
InChIKey: JRHBADZWYCWKNA-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 758.44, ALogP 6.28, HBA 3, HBD 2, PSA 64.01, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VAUYLEZGYRQZIQ-MBGINICSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 750.81, ALogP 0.87, HBA 8, HBD 9, PSA 273.19, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MFRKVXMTBRZSQE-MFNJSQIASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 805.97, ALogP 2.4, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): Nc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4ncc[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IWHMDIMNPYWHLJ-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 616.72, ALogP 4.63, HBA 6, HBD 5, PSA 147.81, QED 0.15
Compound (SMILES): Nc1cccc(N2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: FJWVGEMWYQYGGB-MDOFDWFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 666.78, ALogP 5.78, HBA 6, HBD 5, PSA 147.81, QED 0.12
Compound (SMILES): COc1cccc(CN2C(=O)N(Cc3cccc(OC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YDPDKRBSDWRYSP-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 566.7, ALogP 5.09, HBA 5, HBD 2, PSA 82.47, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: BAQLMGVKBKYMNU-RVDMUPIBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 382.37, ALogP 4.7, HBA 2, HBD 4, PSA 115.06, QED 0.22
Compound (SMILES): C#CCNCCCNCCCNCCCNCC
InChIKey: LIYZJIUOYBOEJD-UHFFFAOYSA-N
Target: Diamine acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21673
Assay: Inhibitory activity of compound against SSAT extracted from superinduced H157 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.42, ALogP 0.17, HBA 4, HBD 4, PSA 48.12, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: YCVCYJHGGKYDRH-GXDHUFHOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 368.35, ALogP 4.31, HBA 2, HBD 4, PSA 115.06, QED 0.25
Compound (SMILES): CCCCn1nc2n(c1=O)C(c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCC2CCC
InChIKey: VAVPHXVLHKKEPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.58, ALogP 4.96, HBA 7, HBD 1, PSA 94.28, QED 0.4
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN3CCCCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: SWZBJHXEZOKMDO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 699.3, ALogP 6.83, HBA 8, HBD 0, PSA 76.26, QED 0.1
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN3CCCC3)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: JFLFKVDUANRIPF-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 685.27, ALogP 6.44, HBA 8, HBD 0, PSA 76.26, QED 0.1
Compound (SMILES): CC(C)N(CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1)C(C)C
InChIKey: UQBZLKNWXDPGDG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 715.34, ALogP 7.47, HBA 8, HBD 0, PSA 76.26, QED 0.08
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3ccccc23)=C1O
InChIKey: HYBLGZIQQPUWDZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.23, ALogP 2.03, HBA 4, HBD 3, PSA 90.39, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1csc2ccccc12)[C@@H](C)CC
InChIKey: PGHGRJJXBOQOPS-PKJZTKIMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 851.04, ALogP 3.44, HBA 9, HBD 8, PSA 249.2, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: JQXRKILDGXHWOW-JVHVIEOWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 824.97, ALogP 1.8, HBA 9, HBD 9, PSA 269.43, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PUIUFIZTNKCUTB-HDQWZWGSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1061.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DWLPWFSRJAVSAY-NHMRECPWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 964.14, ALogP -3.32, HBA 14, HBD 9, PSA 353.72, QED 0.07
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(CC)CCN(C)C)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: QLDHAZGAAUZOIP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.68, ALogP 2.11, HBA 9, HBD 1, PSA 122.53, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1
InChIKey: CJEUQKILUZVHKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.9, ALogP 5.35, HBA 6, HBD 2, PSA 79.8, QED 0.47
Compound (SMILES): CCCOc1ccc(S(N)(=O)=O)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: ULXGEQYAXIKMKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.51, ALogP 1.18, HBA 8, HBD 2, PSA 142.07, QED 0.57
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: VASZTWPERWJCNH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.66, ALogP 1.72, HBA 9, HBD 1, PSA 122.53, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Sc1ccccc1NC(=O)C1(C)CCCCC1
InChIKey: WBCRBXAFIQXPJQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 333.5, ALogP 5.26, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)Sc1ccc(C(F)(F)F)cc1NC(=O)C1(C)CCCCC1
InChIKey: FVPDPGQDWJQHPM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.49, ALogP 6.28, HBA 3, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CNc1nccc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)n1
InChIKey: VHVMXRDXEAVUPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.92, ALogP 5.09, HBA 7, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCCC(CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-ZGTCLIOFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory concentration against peptide deformylase was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N(CCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: FNUFKVJAONMVTK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.18, ALogP 5.31, HBA 8, HBD 1, PSA 99.04, QED 0.15
Compound (SMILES): CCNCCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: BUURSZNRBHIPJY-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 659.23, ALogP 5.96, HBA 8, HBD 1, PSA 85.05, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: OQHPRXYGKQHOKG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 687.29, ALogP 6.69, HBA 8, HBD 0, PSA 76.26, QED 0.09
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: JZKYRYHDRAPIEL-ZMLAXJCCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 450.49, ALogP 6.43, HBA 2, HBD 4, PSA 115.06, QED 0.13
Compound (SMILES): CN(C)CCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: XTEOOGWMTJUIJA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 706.81, ALogP 6.67, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): O=C(O)CN1CCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: GIJLWESQACPTDV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer A) against Angiotensin I converting enzyme
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.35, ALogP 0.35, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC(C)(C)CC4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: PIEZQTZGRGZDED-GDLZYMKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 592.87, ALogP 8.49, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC5(CCCC5)CC4)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: AOVBJNVFOOZDSI-WJOKGBTCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 618.91, ALogP 9.02, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCC5(CC4)OCCO5)cc3c2[C@H](C)CNCCCCc2ccncc2)c1
InChIKey: IYGYRWANFOTYSP-GDLZYMKVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]buserelin.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 622.85, ALogP 7.21, HBA 5, HBD 2, PSA 79.48, QED 0.17
Compound (SMILES): CC(C)CCC1(C(=O)Nc2cc(F)ccc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: QRUWEPAFXQSBDS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 407.6, ALogP 6.82, HBA 3, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: WIDPRMXSHTWZFE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 389.61, ALogP 6.68, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ccnc(NCCO)n3)sc2c1
InChIKey: WYDMGNFMOQZNLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.94, ALogP 4.45, HBA 8, HBD 4, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: YIHKDAOTSRZNCG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 532.67, ALogP 1.72, HBA 9, HBD 1, PSA 122.53, QED 0.47
Compound (SMILES): COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCCN(C)C)s3)[nH]c2=O)cc1
InChIKey: MPDQBVHCWHAWDM-MZGHLJKDSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.57, ALogP 1.44, HBA 6, HBD 2, PSA 78.19, QED 0.56
Compound (SMILES): CSc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: PUUFRVDJRLTUQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 344.44, ALogP 2.47, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4cc(C)nc(C)n4)sc3c2)c(C)c1
InChIKey: FZPNVVPNIZTSFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.54, ALogP 5.62, HBA 6, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): CNc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: IJHSNIJALDIREJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.79, HBA 6, HBD 2, PSA 84.71, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: WUKCFSLNDDXVRY-XIFFEERXSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 551.74, ALogP 6.83, HBA 3, HBD 4, PSA 98.91, QED 0.18
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc(O)cc2)CCCCC1
InChIKey: DMQGYVMAKLBBJM-HKBQPEDESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 569.66, ALogP 5.92, HBA 5, HBD 5, PSA 149.39, QED 0.13
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc2ccccc12
InChIKey: XVVVWGGOGOEGCN-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 606.77, ALogP 7.38, HBA 3, HBD 2, PSA 64.01, QED 0.19
Compound (SMILES): COc1cc(CCc2ccc(N)cc2)cc(OC)c1OC
InChIKey: BPIQFCQFIYIISU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.36, ALogP 3.08, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1ccccc1CN1C(=O)N(Cc2ccccc2OC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: QQTYYSUDBSWZEF-LQKJHIRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 566.7, ALogP 5.09, HBA 5, HBD 2, PSA 82.47, QED 0.28
Compound (SMILES): O=C1N(Cc2ccc(C(F)(F)F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: JWCCTWQEZATYNQ-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 642.64, ALogP 7.11, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): O=C1N(Cc2cccc(C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(F)(F)F)c1
InChIKey: DVAMPQUOHXJGKH-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 642.64, ALogP 7.11, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)c2ncc(CCC(=O)O)s2)cc1
InChIKey: ZRTVFODWHCWDGU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 508.64, ALogP 5.56, HBA 5, HBD 4, PSA 120.42, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C2=NOC(CCC(=O)O)C2)cc1
InChIKey: DDKUBXQGJKJPEX-YANBTOMASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.59, ALogP 4.72, HBA 5, HBD 4, PSA 129.12, QED 0.36
Compound (SMILES): O=C(O)CN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIKey: XTSOOWSZQOXSCQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer A) against Angiotensin I converting enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): C[C@@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-KAYWLYCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat caudate putamen
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): CNCc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(C)n1
InChIKey: XSIHGLBVVSVKBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.97, ALogP 5.07, HBA 7, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
InChIKey: YZQLWPMZQVHJED-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.61, ALogP 6.68, HBA 3, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC(C)C)nc21
InChIKey: ISOBGAUMEBQSDA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.64, ALogP 1.47, HBA 9, HBD 1, PSA 122.53, QED 0.5
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3N(C)C)nc21
InChIKey: PBOLKJHKGURZBI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.81, HBA 6, HBD 1, PSA 75.92, QED 0.79
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: WIWOANAWRGKNSI-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.67, ALogP 5.43, HBA 3, HBD 2, PSA 64.01, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIKey: WHRABYWAWCKTGZ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.7, ALogP 5.09, HBA 5, HBD 2, PSA 82.47, QED 0.28
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): CCCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: DSPFLPVXXJIJIM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 297.31, ALogP 2.98, HBA 4, HBD 3, PSA 90.39, QED 0.6
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2=O)s1
InChIKey: GEAIAIPAHMQOLH-IDUDEYGOSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 518.66, ALogP 2.69, HBA 6, HBD 3, PSA 98.06, QED 0.31
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3F)nc21
InChIKey: YEWKGMUVJQOCSE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 1.89, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COCCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: WESFNXJWHVESDG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.43, ALogP 1.77, HBA 7, HBD 1, PSA 91.14, QED 0.64
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: ATCCWKYKHCKDGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.17, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(-c3ccccc3OCc3ccccc3)nc21
InChIKey: SEYAKOHRCOAVLX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.33, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): CC(C)CCC1(C(=O)Nc2cc(C#N)ccc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: GQAZVPMGDGAFBJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.62, ALogP 6.55, HBA 4, HBD 1, PSA 69.96, QED 0.54
Compound (SMILES): C=C(CN)c1cccc(OC)c1
InChIKey: URPZVARDAICSOI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibitory constant for dopamine uptake into resealed bovine chromaffin granule ghosts through the vesicular monoamine transporter
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 163.22, ALogP 1.67, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): CSc1ccc(/C=C2\C(=O)Nc3ccccc32)s1
InChIKey: FEISFUIEFYIRAS-FLIBITNWSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 3.96, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: KRYNNRXFWOEDRQ-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 252.32, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CCCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1
InChIKey: ZJLSZFFLFLFHLB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.43, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): Cc1nc(CN2CCOCC2)cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)n1
InChIKey: FEKWJPQIXYYMIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.04, ALogP 5.18, HBA 8, HBD 2, PSA 92.27, QED 0.37
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(OCc4ccccc4)cccc23)=C1O
InChIKey: QSNGRLIXHGUKJX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.35, ALogP 3.61, HBA 5, HBD 3, PSA 99.62, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIKey: PQSYHRBOKAMQRL-APGQMXJTSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 364.36, ALogP 0.18, HBA 4, HBD 3, PSA 112.25, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIKey: WKWLLYSUFURGFN-XCMCHEKJSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.33, ALogP 0.42, HBA 3, HBD 3, PSA 103.02, QED 0.65
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1
InChIKey: LHZYCCPYUXSIBC-AQPNWFMJSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 614.72, ALogP 4.18, HBA 6, HBD 5, PSA 161.22, QED 0.13
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: FDTWFAPCNBHZFJ-ORUCKJHKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1105.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCSSC[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DCDMLXOZYLEZAW-PTUNTIEESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1018.19
Compound (SMILES): CC(C)(C)C(=O)Sc1ccc(Cl)cc1NC(=O)C1(C)CCCCC1
InChIKey: RWLNLQIPGHMJQC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.94, ALogP 5.91, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)Sc1cc(F)ccc1NC(=O)C1(C)CCCCC1
InChIKey: ZQLZJIBEOYHDMG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 351.49, ALogP 5.4, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)s1
InChIKey: OKVYOKDFBQYYIE-SGAFJUGLSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.69, ALogP 2.75, HBA 7, HBD 3, PSA 98.06, QED 0.31
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(N(C)C)cc3)[nH]c2=O)s1
InChIKey: YKNWTTHWRGEQLE-SXQSXHJWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 442.61, ALogP 1.5, HBA 6, HBD 2, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(CN2CCOCC2)n1
InChIKey: CSVBNLZQQMJJTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.04, ALogP 5.18, HBA 8, HBD 2, PSA 92.27, QED 0.37
Compound (SMILES): CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: IJVFPTUAMWGDOT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 616.16, ALogP 6.37, HBA 7, HBD 0, PSA 73.02, QED 0.13
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N(CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: JHRNQLAMAPQYRJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory concentration against Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) was estimated
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 660.17, ALogP 5.41, HBA 9, HBD 1, PSA 110.44, QED 0.13
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc(Br)cs1
InChIKey: ONXUHKXDKGXHFK-WDZFZDKYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1sccc1Br
InChIKey: ZGCKMTQNGWQKEN-CLFYSBASSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/c2ccccc2)c2ccc(F)cc2)cc1)C(=O)O
InChIKey: SNMFWHCQPZSLEZ-NHOMFQCRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activation of human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 420.48, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: RLYZANWBRWYOIA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.43, ALogP 2.54, HBA 6, HBD 1, PSA 81.91, QED 0.74
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3c(-c4ccccc4)cccc23)=C1O
InChIKey: LOWPHESVUVBEAT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.33, ALogP 3.7, HBA 4, HBD 3, PSA 90.39, QED 0.62
Compound (SMILES): CN(C)CCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1
InChIKey: DVUWOVQYIACUCM-MCOFMCJXSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 383.47, ALogP 0.72, HBA 5, HBD 2, PSA 78.19, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: VYUAUJSREBCQRG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.4, ALogP 2.15, HBA 6, HBD 1, PSA 81.91, QED 0.77
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: YYFCDZBIVJUBDR-XNTDXEJSSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.27, HBA 4, HBD 3, PSA 90.39, QED 0.36
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): CCN(CC)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1
InChIKey: STHLBJKFDIJGPQ-DJTQBEGKSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.6, ALogP 2.22, HBA 5, HBD 2, PSA 68.96, QED 0.54
Compound (SMILES): c1ccc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: SYZHMHDRCWEOQG-KDURUIRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.5, ALogP 4.41, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: OHEPVCIUSZALNG-NGTAMTFRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1095.32
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UTJQBVZALNERNH-JVYXSLHOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner medulla membrane
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1111.32
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: YIVURXAOLPNGNO-HKBQPEDESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 553.66, ALogP 6.22, HBA 4, HBD 4, PSA 129.16, QED 0.14
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1
InChIKey: XPRDWAMLFOLCLZ-HKBQPEDESA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 598.66, ALogP 6.13, HBA 6, HBD 4, PSA 172.3, QED 0.13
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccn2)CCCCC1
InChIKey: AFDXUTWMFMAQJO-PMERELPUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Tyr] bombesin stably expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 554.65, ALogP 5.61, HBA 5, HBD 4, PSA 142.05, QED 0.16