lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC(=O)N1C(=O)O[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H]1CCC
InChIKey: WDIMHMFQRHBEKD-YADHBBJMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for inhibitory activity against type II Phospholipase A2 (PLA2) isolated from japanese mamushi (Agkistrodon halys blomhoffii) venom
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 506.62, ALogP 4.63, HBA 7, HBD 0, PSA 105.2, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc2c(NCc3ccccc3)ncnc2c1
InChIKey: LFJDGEHGHHXGBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 280.29, ALogP 3.15, HBA 5, HBD 1, PSA 80.95, QED 0.59
Compound (SMILES): COc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FNDTUROJPCNKSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C4CCCCC4)SCCS3)cc1OC2(C)C
InChIKey: WZOWMTHJLNUSKG-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards Cannabinoid receptor 1
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 430.68, ALogP 7.22, HBA 4, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): Brc1cccc(Oc2ncnc3ccccc23)c1
InChIKey: GHYKYLGHIXGESB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 301.14, ALogP 4.18, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): c1cncc(Nc2ncnc3ccccc23)c1
InChIKey: KOQRKDRUVGQCBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 222.25, ALogP 2.77, HBA 4, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1c(O)nc(O)nc1Nc1ccccc1
InChIKey: KHEDUPJKNPEZBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Affinity for c-Jun N-terminal kinase 3
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.32, ALogP 2.88, HBA 6, HBD 4, PSA 107.37, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1csc(-c2ccncc2)n1
InChIKey: AIFPXANKFYDRSD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 5338 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.34, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: BTBSWUSIRLTHIO-MXVIHJGJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.63, ALogP 6.15, HBA 3, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1
InChIKey: PAXZRVRVGRMDNY-MEMLXQNLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.66, ALogP 6.24, HBA 4, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCCC3)o1)C(C)(C)CCC2(C)C
InChIKey: MOQCWUPHRURMHB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.63, ALogP 6.84, HBA 2, HBD 1, PSA 42.24, QED 0.57
Compound (SMILES): CCN(CC)c1ccncc1-c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ISAYKCYNWCTUIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.92, ALogP 3.84, HBA 6, HBD 0, PSA 68.09, QED 0.62
Compound (SMILES): COC(=O)CCCN(C)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: QDTNBSZEDPOPNU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): O=C1CCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIKey: GHHSMNQHLKTOFC-SFHVURJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.47, ALogP 2.83, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C1CCCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIKey: MOBNUFFDYKTZOE-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.49, ALogP 3.23, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: NPBWMMRUXMTIRC-ISLYRVAYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: Binding affinity to GST-tagged 14-3-3-gamma (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of interaction with PRAS40 in African green monkey COS7 cells preincubated with protein followed by cell addition by ELISA
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: YJQIQVWZVKKGAR-ISLYRVAYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 379.27, ALogP 2.7, HBA 7, HBD 4, PSA 169.74, QED 0.34
Compound (SMILES): CCOC(=O)CCCNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: BDEOSUHAXJRXAE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): Nc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: KLOMJHRLJJRYDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIKey: LIUJFXKHVUKCCX-VXKWHMMOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 566.67, ALogP 4.22, HBA 10, HBD 1, PSA 126.82, QED 0.31
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4cncn4)cc3)cncc2s1
InChIKey: KKNDDGFARZLBCR-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.39, ALogP 3.03, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4cccn4)cc3)cncc2s1
InChIKey: WDGQIQZOINIDJK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.4, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIKey: CGPHGPCHVUSFFA-LLVKDONJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for binding affinity towards thymidylate synthase
Measurement: Ki = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 269.32, ALogP 1.23, HBA 3, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIKey: KLULNXUHMWEEKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 373.43, ALogP 3.28, HBA 4, HBD 4, PSA 113.01, QED 0.24
Compound (SMILES): CCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: GRBYKZJOZJYFPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.42, ALogP 4.19, HBA 2, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: KUOVHUVLNIQKRN-MXVIHJGJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.65, ALogP 5.55, HBA 3, HBD 2, PSA 85.33, QED 0.59
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: AJCSIIZYOAIBNX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.57, ALogP 2.56, HBA 6, HBD 2, PSA 118.64, QED 0.39
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(CC)Oc1ccccc1
InChIKey: RWWIHPQCCCEIPW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.53, ALogP 2.4, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): Cc1cnc(C(=O)NCC[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cn1
InChIKey: JXPPFBLPIXIHCM-WEAPTXNRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 569.62, ALogP -0.89, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(F)c(-c3cccc(OC)c3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: NEQCNKROELRVIU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 586.64, ALogP 5.35, HBA 8, HBD 0, PSA 78.07, QED 0.19
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(F)c(-c3cccc(OC)c3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: SQKKJMJEPUPLOZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 571.62, ALogP 5.91, HBA 7, HBD 0, PSA 65.18, QED 0.2
Compound (SMILES): O=C1CCCCc2cc(CC(=O)N3CCCC[C@H]3CN3CCCC3)ccc21
InChIKey: WKOBBCOVPVULHK-FQEVSTJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 368.52, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIKey: JAVOWJGHPLYUGR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.33, ALogP 3.55, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: IJZKPGCSGWNFLE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 268.34, ALogP 3.52, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: CQXYSOWCFMSEJU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 100.1 nM (pChEMBL 7)
Descriptors: MW 306.19, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN[C@H](CC(C)C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: KHPYPQMZUKTRPZ-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.54, ALogP 4.09, HBA 6, HBD 1, PSA 65.26, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: DLTZICHLUOWHAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.82, ALogP 3.32, HBA 6, HBD 0, PSA 70.42, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccncc2)cc1
InChIKey: SGRSWKACIRCKFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NC(=O)OCc2ccccc2)C1O
InChIKey: TXIQHECSKRKYET-BATLZEKGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 555.6, ALogP -1.2, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: IAHFYMPWOQDKNM-HVUWCZLESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: NXPJQUUFLZIPNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 565.74, ALogP 6.28, HBA 7, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): C=CCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: DISQJSAXCXUEAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 3.81, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNC(=O)C(F)(F)F)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: ZJWDXQCLOHFJQI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.67, ALogP 6.74, HBA 3, HBD 2, PSA 71.34, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CN)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: CARSFLDWCSMNOK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.67, ALogP 6.02, HBA 3, HBD 2, PSA 68.26, QED 0.57
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JELYROMAIZVIQA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 557.69, ALogP 5.02, HBA 5, HBD 2, PSA 104.81, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CNc2cc([N+](=O)[O-])ccc2C(=O)O)cc1
InChIKey: HMZYRLHWICHTKH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.27, ALogP 5.46, HBA 5, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): Cc1nc2nncnn2c(=O)c1C
InChIKey: UOJAJKRXXQAZCU-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 177.17, ALogP -0.5, HBA 6, HBD 0, PSA 73.04, QED 0.54
Compound (SMILES): C=CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: ZLXLRGIPBJBSAL-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.49, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COCCNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ROWXWPZKHVSPAD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Mus musculus
UniProt: Q9ET01
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.7, ALogP 2.2, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCS(=O)(=O)O
InChIKey: OOGKMHFZHFWWPU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.48, ALogP 2.87, HBA 4, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(O)CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: WIVDPTUOFMSVCC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 313.4, ALogP 3.11, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc3c(c2)CCO3)cc1
InChIKey: MSZINACGMWACHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.85, ALogP 3.53, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: HRFVDBLNAIZZCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 3.64, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cccnc2)cc1
InChIKey: JYMDOAVQNIWPDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccccc3)o1)C(C)(C)CCC2(C)C
InChIKey: QJUNWYJDMYHWJD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 415.58, ALogP 6.46, HBA 2, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): COC(=O)CCN(C)CCCOc1ccc(Cc2ccsc2)cc1
InChIKey: BYJHZLDLKOKIFU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.48, ALogP 3.6, HBA 5, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CN(CCCOc1ccc(Cc2cccs2)cc1)CCC(=O)O
InChIKey: GMDFARFIYKWUOZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 333.45, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): COc1ccc(-c2nnc3nc(C)c(C)c(=O)n3n2)cc1
InChIKey: YMPABHUNIMPQTI-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.29, ALogP 1.17, HBA 7, HBD 0, PSA 82.27, QED 0.7
Compound (SMILES): Cc1nc2nnc(-c3ccc([N+](=O)[O-])cc3)nn2c(=O)c1C
InChIKey: VQIAEIJKCZEQCV-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.26, ALogP 1.07, HBA 8, HBD 0, PSA 116.18, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnc3nc(C)c(C)c(=O)n3n2)cc1
InChIKey: NLJCZCKEGBZWBL-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against HCMV (human cytomegalovirus) protease using scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.29, ALogP 1.47, HBA 6, HBD 0, PSA 73.04, QED 0.67
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(F)(F)CO)cc3)cncc2s1
InChIKey: GIXDQSVCWHRYGO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.37, ALogP 3.53, HBA 5, HBD 2, PSA 71.45, QED 0.73
Compound (SMILES): CN(C)CCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KEROQDPJOAGBCZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibitory concentration against B-Cell Lymphoma xL (Bcl-xL) Bak-peptide binding region
Measurement: IC50 = 180000 nM (pChEMBL 3.75)
Descriptors: MW 320.26, ALogP 5.38, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIKey: HMQLRIIWDVYJCN-IPZCTEOASA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 390.23, ALogP 4.41, HBA 3, HBD 4, PSA 108.21, QED 0.39
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21
InChIKey: FUWSBZPWEYZYPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 300.29, ALogP 3.63, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N)c2=O)c1F
InChIKey: UUYVCIJKZWTODH-LBPRGKRZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.43, ALogP 2.81, HBA 6, HBD 1, PSA 79.25, QED 0.65
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C(C)C)c2=O)c1F
InChIKey: JGFGKTANNILPNX-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.48, ALogP 3.44, HBA 6, HBD 1, PSA 79.25, QED 0.58
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCCC3)c2=O)c1F
InChIKey: VDAURUXLOJUIQU-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 487.52, ALogP 3.98, HBA 6, HBD 1, PSA 79.25, QED 0.55
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCP(=O)(O)O
InChIKey: OGYVFRIFTOYZBU-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 403.54, ALogP 5.71, HBA 2, HBD 3, PSA 86.63, QED 0.15
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-KFAHYOAQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1
InChIKey: QKHWJUMLYAYZFS-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 288 residues) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate monitered every 30 secs for 15 mins by micro plate reader method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.36, ALogP 3.76, HBA 7, HBD 2, PSA 119.09, QED 0.56
Compound (SMILES): CCCC(=O)Nc1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: CGVGVKRVKLCQOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity against protein tyrosine phosphatase PTB1B
Measurement: Ki = 148000 nM (pChEMBL 3.8299999237060547)
Descriptors: MW 274.28, ALogP 2.78, HBA 4, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): CONC(=O)c1c(OCCOc2ccc(-c3ccc(C#N)cc3)cc2)ccc2ccccc12
InChIKey: JTVUPWROGYERPT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3 (MMP-3)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.48, ALogP 5.13, HBA 5, HBD 1, PSA 80.58, QED 0.3
Compound (SMILES): O=C(NO)c1cccc2ccccc12
InChIKey: JRZGPWOEHDOVMC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding to stromelysin (MMP-3) in place of acetohydroxamic acid.
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.2, ALogP 1.96, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc(F)cc(F)c2)cc1
InChIKey: CMTBYFJMHRVZIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.79, ALogP 3.87, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCOc1cc(OCC)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: SBSPMKNAUUNSOY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.92, ALogP 4.39, HBA 6, HBD 0, PSA 70.42, QED 0.57
Compound (SMILES): COc1c(Cl)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: IYTBFRVLHPFFOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.73, ALogP 4.91, HBA 5, HBD 0, PSA 61.19, QED 0.59
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1ccccc1
InChIKey: UTLUMEAXMVYDSF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human integrin receptor alpha V beta3
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.48, ALogP 3.14, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): C#CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: AOFFWXCMEOFKFK-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.48, ALogP 2.69, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O)C1CC1
InChIKey: LSWCXHNCEOKKBH-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 354.49, ALogP 3.22, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity for Protein-tyrosine phosphatase 1B
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6C)CC5)CC4)O[C@H](C)[C@@H](C)O3)cc2)cc1
InChIKey: CPGXIQUYLPQZQK-KAYWLYCHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 632.82, ALogP 5.83, HBA 7, HBD 0, PSA 85.38, QED 0.32
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6C)CC5)CC4)OCCO3)cc2)cc1
InChIKey: GWYBBAGPQDTKBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 588.77, ALogP 5.39, HBA 6, HBD 0, PSA 74.3, QED 0.34
Compound (SMILES): CCOCCOCCOCC1(c2ccc(Oc3cncc4sc(C(=O)NC)cc34)cc2)CC1
InChIKey: IFRKZNJFCAWIOW-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.59, ALogP 4.55, HBA 7, HBD 1, PSA 78.91, QED 0.37
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C4(CO)CC4)cc3)cncc2s1
InChIKey: ORLGNFCLIXMMAV-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.43, ALogP 3.47, HBA 5, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: GXHLOSIMIREONN-UAPYVXQJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 446.57, ALogP 1.73, HBA 6, HBD 3, PSA 123.29, QED 0.57
Compound (SMILES): O=C(O)CCCCOc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: GTHXZOHZILOAFR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from aFABP by fluorescence based-assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.47, ALogP 6.31, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCCCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DWAGOXRYPXDHHS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.6, ALogP 3.97, HBA 6, HBD 2, PSA 110.8, QED 0.23
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: MLMNGXLPBJRYFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant against Protein-tyrosine phosphatase 1B receptor was determined
Measurement: Kd = 800000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 268.07, ALogP 2.8, HBA 3, HBD 1, PSA 63.33, QED 0.91
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cn[nH]c2)NC(=O)OCc2ccccc2)C1O
InChIKey: ZDTHZVKHOUXASU-HVHHGIHYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 346.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.59, ALogP -1.27, HBA 8, HBD 8, PSA 227.65, QED 0.12
Compound (SMILES): Cc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: APBNKLHZYXHTKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cc3ccccc3)c2-c2ccc(F)cc2)cc1
InChIKey: OHEXYMHYEVINKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 4.67, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): N#CCc1cccc(-c2ccc(OCCC(=O)NO)cc2)c1
InChIKey: WCEYHKKUIBHLOB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3 (MMP-3)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.33, ALogP 2.69, HBA 4, HBD 2, PSA 82.35, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: QUIFQBCVAANHQK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.5, ALogP 2.25, HBA 7, HBD 2, PSA 106.78, QED 0.6
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: BAAJYWFFKGTIBG-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 397.46, ALogP 2.92, HBA 6, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): CN(CC1CC1)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: XHHPVFGTQYUZHG-FQEVSTJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.52, ALogP 3.47, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1Cl
InChIKey: CNULXLSFVKQWTF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Cc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: AHFDWKXLJCGQHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 235.29, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1cc2c(NCc3ccccc3)ncnc2cc1O
InChIKey: YKDOURWNBDLSNO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 281.31, ALogP 2.96, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): COC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: KRHPPVCFVFNRMO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.52, ALogP 2.8, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YBCYKWLFCIPEMH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.53, ALogP 3.13, HBA 6, HBD 2, PSA 110.8, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: ZVFJPOKDCLPATG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix Metalloprotease-13 (MMP-13)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.52, ALogP 3.83, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): N#CCc1cccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)NO)cc2)c1
InChIKey: IGABAYLGZIHXFO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3 (MMP-3)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.55, ALogP 4.54, HBA 6, HBD 2, PSA 116.49, QED 0.28
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CO)CCC[C@@]23C)C1
InChIKey: YSFNIVKHYKBKHI-SAETXWKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.48, ALogP 5.11, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: GQEZDXGTCFMBOT-HVUWCZLESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 653.56, ALogP -0.64, HBA 8, HBD 7, PSA 219.7, QED 0.11
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: QOUHPSXNVOIMNN-UNFSCDGZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: ZGVWEAXBQBPRNR-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.43, ALogP 2.66, HBA 6, HBD 1, PSA 94.75, QED 0.75
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: CMEFLKIFRPLMJK-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.79, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O
InChIKey: HVXIMXHBUJADCC-GTBMBKLPSA-N
Target: Adenylosuccinate synthetase isozyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30520
Assay: Inhibitory concentration against Adenylosuccinate synthetase
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.14, ALogP -3.25, HBA 7, HBD 6, PSA 174.65, QED 0.23
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIKey: GRSDSTMFQHAESM-UHDJGPCESA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.21, ALogP 4.82, HBA 2, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
InChIKey: WJVLTXKAUHPMNM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant evaluated against trypsin
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.33, ALogP 2.16, HBA 7, HBD 3, PSA 128.98, QED 0.3
Compound (SMILES): CCOC(=O)CNCCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: AIFRQNWBMBVYGS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.48, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): COc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: YYWVASBFSBFKTN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: PEOGZQMDIONZGY-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 352.34, ALogP 4.47, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: LPHGSZBNJHFWKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.86, ALogP 4.13, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)c(F)c1
InChIKey: RVZYHWUQJFPPLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(Cc2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: NMJSVJRAUSOYEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.63, ALogP 4.69, HBA 7, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: KBOWMMZYYRZQQU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.31, ALogP 4.21, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: HCFROZAECGDSEH-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.21, ALogP 3.79, HBA 4, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1)C(=O)O
InChIKey: NDDOUBGQRWFVQM-QWHCGFSZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Tested for binding affinity towards thymidylate synthase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.42, ALogP -0.03, HBA 6, HBD 4, PSA 178.38, QED 0.42
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
InChIKey: YDPGNSNIYNPWCK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.51, ALogP 2.42, HBA 5, HBD 2, PSA 97.27, QED 0.58