lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccc(O)cc3n2C)c(C(=O)Nc2ccccc2)c2ccc(O)cc21
InChIKey: KGVFYDBDTHRCJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC(C)=O)cc4n3C)n(C)c2c1
InChIKey: YEPYWZKAUTZXSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccccc4Oc4cccc2c43)no1
InChIKey: FQGOBHBROSLIHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.33, ALogP 3.49, HBA 5, HBD 1, PSA 84.67, QED 0.72
Compound (SMILES): Cc1cccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)c[nH]c12
InChIKey: REWXXQFTSVIVGK-BUSXIPJBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 323.42, ALogP 3.46, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(c1cn(CC(F)(F)F)c2ccccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: DMTZELSHTHNYCO-BUSXIPJBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 391.42, ALogP 4.19, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(c1c[nH]c2cc(C#Cc3ccccc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: FWAIYMYLLBTBRQ-LFQPHHBNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.51, ALogP 4.55, HBA 4, HBD 2, PSA 57.78, QED 0.39
Compound (SMILES): O=C(c1c[nH]c2cc(OCc3cccnc3)ccc12)[C@@H]1CSC(c2cccnc2)N1
InChIKey: UNLUNCGDJQPVLF-BBQAJUCSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.51, ALogP 4.12, HBA 6, HBD 2, PSA 79.9, QED 0.46
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(CNC(=O)c3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: BBODCZQPKZEGJT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.61, ALogP 4.24, HBA 6, HBD 2, PSA 74.27, QED 0.37
Compound (SMILES): C=CCc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QCBKZAZSTLTZJX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.52, ALogP 1.98, HBA 7, HBD 0, PSA 58.39, QED 0.64
Compound (SMILES): C=Cc1c(OCCN2CCN(C)CC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: OGUYEHNCVSWCGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.49, ALogP 1.9, HBA 7, HBD 0, PSA 58.39, QED 0.74
Compound (SMILES): COc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-WTPASJBYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): CCOP(=O)(N[C@@H](CCC(=O)NCCc1ccccc1)C(=O)NO)c1ccc(OC)cc1
InChIKey: IPBVPRHDESNKFG-QIFAOCFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.47, ALogP 2.15, HBA 6, HBD 4, PSA 125.99, QED 0.2
Compound (SMILES): CC(C(=O)O)n1c(=O)ccc2cccc(O)c21
InChIKey: DMZKSKZGBRHFPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 233.22, ALogP 1.35, HBA 4, HBD 2, PSA 79.53, QED 0.82
Compound (SMILES): CCOP(=O)(N[C@H](CCC(=O)NCCc1ccccc1)C(=O)NO)c1ccc(OC)cc1
InChIKey: IPBVPRHDESNKFG-FTHRPBJHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human tumor necrosis factor-alpha converting enzyme
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 463.47, ALogP 2.15, HBA 6, HBD 4, PSA 125.99, QED 0.2
Compound (SMILES): NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ADTZJIXSNXVBKQ-RJGXRXQPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 593.64, ALogP -0.01, HBA 7, HBD 7, PSA 241.59, QED 0.12
Compound (SMILES): NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JCOGRWPRTDPJTH-RJGXRXQPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.63, ALogP 0.59, HBA 7, HBD 7, PSA 235.8, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: WAXRTRUJWFEIEJ-LCXINAFSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 589.73, ALogP 1.74, HBA 7, HBD 5, PSA 185.79, QED 0.18
Compound (SMILES): O=C(O)Cn1c(=O)ccc2cccc(O)c21
InChIKey: YRQSYBRKGTYSAL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 219.2, ALogP 0.79, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)CN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DJLBXGAUWBJJQP-TVQDTUTDSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1108.3
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cccc(Br)c1
InChIKey: BHDJDVQPYHKLHE-AJCOFZJISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1cccs1
InChIKey: WIGPOLKABVIRKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.54, ALogP 6.09, HBA 5, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CCc1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12
InChIKey: AFADAHDIMYWAFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 486.66, ALogP 7.8, HBA 5, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1
InChIKey: ZQKACQVOBUUWNB-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 496.69, ALogP 7.74, HBA 6, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): CC(C)CC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: SREKTZDGSCHVQR-IBWPONPFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: SBXPRGGYMRGODQ-IRLDBZIGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 478.51, ALogP 2.71, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: VAYZAOXVEMTKCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.33, ALogP 4.47, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Cc1ncc(CN2CCN(C(=O)OCc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1
InChIKey: NKNMRYCDVOOEKZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 513.52, ALogP 4.46, HBA 7, HBD 0, PSA 83.62, QED 0.46
Compound (SMILES): Cc1ccc2c(C(=O)[C@@H]3CSC(c4cccnc4)N3)c[nH]c2c1
InChIKey: XZSHXGFHRFTVCV-ATNAJCNCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 323.42, ALogP 3.46, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-CLYVBNDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(NC1=NN=CC1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: PNMIMCVHZJJGBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.35, ALogP 2.26, HBA 4, HBD 1, PSA 74.13, QED 0.81
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIKey: QSWVZGWTRXSHTG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.61, ALogP 3.25, HBA 6, HBD 2, PSA 74.27, QED 0.42
Compound (SMILES): CCOc1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: QOTXVDPQOVHXPX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of the C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 459.55, ALogP 3.66, HBA 7, HBD 0, PSA 83.62, QED 0.51
Compound (SMILES): Cc1cc(Br)c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: LPZRNUYWFIHPTO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.21, ALogP 3.02, HBA 3, HBD 5, PSA 111.23, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NZMQUVNAJVVAQX-VXNXHJTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 579.65, ALogP 2.17, HBA 6, HBD 6, PSA 192.71, QED 0.18
Compound (SMILES): O=C1N(Cc2cccc(-c3c[nH]cn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2c[nH]cn2)c1
InChIKey: LGCLJPYTRGJXHK-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 638.77, ALogP 5.85, HBA 5, HBD 4, PSA 121.37, QED 0.15
Compound (SMILES): COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C
InChIKey: JWBRJGZNZCKAEB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1C(=O)N2CCCc3cc(F)cc1c32
InChIKey: WFLAEKBUUZZTRA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.43, ALogP 3.36, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
InChIKey: DFJFFIIAHYRMCJ-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 720.96, ALogP 1.98, HBA 10, HBD 5, PSA 187.42, QED 0.19
Compound (SMILES): C=CC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: PPCKVSNDKZJRMR-FVYAUOJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 599.81, ALogP 4.63, HBA 6, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: PPCKVSNDKZJRMR-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 599.81, ALogP 4.63, HBA 6, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(/C=N\O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(/C=N/O)c1
InChIKey: ZMQKWUQVVAYQBU-XYSDGCRESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 592.7, ALogP 4.69, HBA 7, HBD 4, PSA 129.19, QED 0.12
Compound (SMILES): Cc1ccsc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: KCVAVUGEFPXQAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.57, ALogP 6.39, HBA 5, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)C1
InChIKey: QTFPSEPXCICCQA-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 522.69, ALogP 5.91, HBA 4, HBD 0, PSA 73.4, QED 0.27
Compound (SMILES): CN(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1)c1ccccc1
InChIKey: NKRVNJFXMSBSDF-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 4.27, HBA 3, HBD 1, PSA 84.4, QED 0.63
Compound (SMILES): O=C(N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1
InChIKey: NGYTWXMTJVOFHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 6.52, HBA 2, HBD 0, PSA 47.1, QED 0.34
Compound (SMILES): O=C(Nc1ncccn1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: VKYQTLRWTJKZLQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 2.78, HBA 4, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)(CC(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LZYMCZBJTXXZLJ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.47, ALogP 2.45, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): O=C(Nc1ccccn1)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: PNZFVYZPJVAKBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.34, ALogP 3.59, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(CNC(=O)c3ccc(F)cc3)c3ccccc3)CC2)cc1
InChIKey: XWQSINYMRRJYBS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.61, ALogP 3.36, HBA 6, HBD 2, PSA 74.27, QED 0.41
Compound (SMILES): COCc1ccccc1COC(=O)N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1
InChIKey: FISVBHHSQNPBPG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.58, ALogP 3.71, HBA 7, HBD 0, PSA 83.62, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc(/C(=N/O)C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(/C(=N\O)C(F)(F)F)c1
InChIKey: VMHNWYHERNJNMZ-YECCRKLISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 728.69, ALogP 6.55, HBA 7, HBD 4, PSA 129.19, QED 0.06
Compound (SMILES): CC/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(CC)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NLSFOEGWDFGCQG-PJMYUGJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 648.8, ALogP 6.25, HBA 7, HBD 4, PSA 129.19, QED 0.08
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: UKHGTNBNXUQEFN-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 482.58, ALogP 3.55, HBA 4, HBD 4, PSA 101.48, QED 0.32
Compound (SMILES): Cc1cc(=O)[nH]c2ccccc12
InChIKey: APLVPBUBDFWWAD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: NEUMUMKKFHWEQB-FEWNNGCESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 761.88, ALogP 6.69, HBA 6, HBD 5, PSA 154.41, QED 0.07
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GBNCPSAJWFYGAV-GVBYMILNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 670.77, ALogP 4.43, HBA 5, HBD 6, PSA 171.2, QED 0.1
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: RSPSRBBPGVZBDT-BMPTZRATSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 671.75, ALogP 5.03, HBA 5, HBD 6, PSA 165.41, QED 0.1
Compound (SMILES): CN(CC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2)c1ccccc1
InChIKey: FQCPNKOAAITTSG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.47, ALogP 2.11, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): COC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: YVTSUCCABJRHGQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.34, ALogP 0.15, HBA 6, HBD 1, PSA 109.85, QED 0.62
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(CCCCC)CCCCC)[C@H](C(=O)O)C1
InChIKey: ARVXIHZWEMWLIT-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.74, ALogP 5.66, HBA 3, HBD 1, PSA 84.4, QED 0.26
Compound (SMILES): O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1cc2ccccc2s1
InChIKey: LVQBHSUOZZLPID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.6, ALogP 7.24, HBA 5, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12
InChIKey: FQOXMRRQBBZVMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.63, ALogP 7.55, HBA 5, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-YYEGTTEGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: IQROZTCDGGUBKB-YJCCYYOKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S(=O)(=O)C1(C)C
InChIKey: TWBDJKCUUMEVBV-ATZCPNFKSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.48, ALogP -0.83, HBA 10, HBD 0, PSA 150.42, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(=O)(=O)F)[C@H]2S(=O)(=O)C1(C)C
InChIKey: OEYCCDDQNDSCPV-OYNCUSHFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibition of porcine Pancreatic elastase without pre-incubation
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 445.44, ALogP -0.58, HBA 10, HBD 0, PSA 150.42, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)c1
InChIKey: CGHOWGJLDMCVSF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 656.57, ALogP 4.85, HBA 6, HBD 2, PSA 82.11, QED 0.31
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIKey: QPVGGNXISSDADM-KMDXXIMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 595.65, ALogP 1.03, HBA 8, HBD 4, PSA 200.22, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: MXUDVSNLJFSMHE-RWMBFGLXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.53, ALogP -1.63, HBA 7, HBD 5, PSA 217.01, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
InChIKey: RJCZZWVQJFBXBP-SLFFLAALSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 561.64, ALogP 0.63, HBA 8, HBD 4, PSA 200.22, QED 0.25
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XOXCYRDAWRWCRE-NXCFDTQHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 596.73, ALogP 3.15, HBA 7, HBD 4, PSA 165.92, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: GJIWOTKGDFYMDH-FHWLQOOXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.52, ALogP 0.21, HBA 5, HBD 4, PSA 147.46, QED 0.33
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCN(CC(O)COc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: IVZIIWNEAMMPEW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 477.58, ALogP 3.35, HBA 5, HBD 2, PSA 65.04, QED 0.47
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: HVJNSHNXECMQQW-HOTGVXAUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 361.44, ALogP 0.71, HBA 4, HBD 3, PSA 118.36, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)NCC(c1ccccc1)N1CCN(CC(O)COc2ccc(Cl)cc2)CC1
InChIKey: MAHIHXILBQDWFG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.06, ALogP 3.88, HBA 6, HBD 2, PSA 74.27, QED 0.4
Compound (SMILES): N=C(N)c1cc2c(I)cccc2s1
InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 302.14, ALogP 2.79, HBA 2, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccccc2)CCCC1
InChIKey: FUPIWNOUZITLIJ-UIOOFZCWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.66, ALogP 4.44, HBA 4, HBD 4, PSA 95.5, QED 0.3
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIKey: KRWGZAGTABTYNO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SLQMNVJNDYLJSF-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 324.36, ALogP 0.62, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: SYDBLAFWWVBIGG-ULQDDVLXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.48, ALogP 0.04, HBA 5, HBD 4, PSA 144.38, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: IKWFFSHCMNJHGB-UFYCRDLUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 490.6, ALogP 1.6, HBA 6, HBD 4, PSA 156.69, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: DZXLMXMRLWZTQJ-YPKYBTACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 669.78, ALogP 3.82, HBA 7, HBD 5, PSA 181.71, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ZFZOHFAASQHWER-CHQNGUEUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 697.79, ALogP 3.34, HBA 9, HBD 4, PSA 187.92, QED 0.1
Compound (SMILES): O=C1N(Cc2cccc(-c3nn[nH]n3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2nn[nH]n2)c1
InChIKey: VONDGXFKSSKVJE-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 642.72, ALogP 3.43, HBA 9, HBD 4, PSA 172.93, QED 0.17
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-GKEZHNTDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PCTUFZLKLAATGW-SALSBIBBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1223.41
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1)C(=O)O
InChIKey: FISHYTLIMUYTQY-UTLUCORTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.39, ALogP -2.68, HBA 6, HBD 6, PSA 193.71, QED 0.23
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cc(F)cc2c43)s1
InChIKey: SHHHLOJKQBMKAQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.41, ALogP 4.03, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)C2C(=O)N3c4ccccc4Cc4cccc2c43)n1
InChIKey: HSCLGBUAHNYJAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.4, ALogP 3.69, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N(C(=O)c3ccc(Cl)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LRGXNDRYQBWFPC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.01, ALogP 5.04, HBA 5, HBD 1, PSA 62.24, QED 0.44
Compound (SMILES): CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: JPTDPTOWOMFBRY-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 206.16, ALogP 0.75, HBA 4, HBD 0, PSA 80.52, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIKey: VYYBFPJOOUXONP-FKBYEOEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 2.11, HBA 6, HBD 4, PSA 142.7, QED 0.29
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: XEKVJPXLYZOATO-GVAUOCQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 614.77, ALogP 2.85, HBA 8, HBD 4, PSA 165.92, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: HMADXAQGJPJKOM-NHKHRBQYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 630.74, ALogP 3.34, HBA 7, HBD 4, PSA 165.92, QED 0.19
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: BCNBNTXBTOHTDY-GJZGRUSLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.41, ALogP -1.2, HBA 5, HBD 4, PSA 147.46, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccccc2c1
InChIKey: BWGUINYTRHIFSE-NDUHVBCRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 380.44, ALogP 2.58, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: GCOGSDSAQCQNPW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 304.74, ALogP 2.6, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N2
InChIKey: HJCUTNIGJHJGCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 181.24, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIKey: RREYBNOETXPZQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.44, ALogP 4.01, HBA 5, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JECHDKUWRBFZLB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.2, ALogP 2.84, HBA 3, HBD 4, PSA 99.2, QED 0.37
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: FBVWDPCOHLLXSB-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 602.74, ALogP 4.95, HBA 5, HBD 4, PSA 112.92, QED 0.18
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(-c4cc[nH]n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ITOMYUFMQRFCHM-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 630.75, ALogP 5.25, HBA 6, HBD 3, PSA 118.99, QED 0.18
Compound (SMILES): COc1cc2c3c(c1)C(C(=O)Nc1nc4ccccc4s1)C(=O)N3CCC2
InChIKey: GOJJFFXBKVYEOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.44, ALogP 3.32, HBA 5, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIKey: QKCWUYHXHMXOLG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.31, ALogP 0.61, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2cc(C)ccc2c1
InChIKey: XXJSMQKJAJSHJN-GUKSKWGUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.47, ALogP 2.89, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(N)=O
InChIKey: XAWOEUNAADOUOU-GJZGRUSLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human rhinovirus-14 Protease 3C
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.44, ALogP 1.07, HBA 5, HBD 3, PSA 127.59, QED 0.55
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Br)ccc2OC1
InChIKey: LXYHWLQXGQTDSR-HMBFSZGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.33, ALogP 2.36, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1C(=O)N2CCCc3cc(F)cc1c32
InChIKey: KRVFPRJSESASCD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 367.41, ALogP 3.45, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(CNC(=O)c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DUVOINUOAIPORF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.62, ALogP 3.22, HBA 6, HBD 2, PSA 74.27, QED 0.43
Compound (SMILES): O=C(Nc1ccccn1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: JZCAOIDVKGVVSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 341.37, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-DXLHXWNHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: HMADXAQGJPJKOM-AWCRTANDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.74, ALogP 3.34, HBA 7, HBD 4, PSA 165.92, QED 0.19