lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ZXOSIYOENCSTPW-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.81, ALogP 4.44, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(CN)cc1
InChIKey: UZFODHVVPGWYEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 454.55, ALogP 1.87, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CALOLERUXQBROP-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.34, ALogP 3.5, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC
InChIKey: FVWVAEZYXLGVIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1O
InChIKey: ARGNVJPDKVQMDV-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 281.31, ALogP 2.96, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4cccc(C(C)(C)C)c4)ccc32)cc1
InChIKey: GMQXCLKLUXWABG-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.61, ALogP 7.22, HBA 3, HBD 1, PSA 59.3, QED 0.25
Compound (SMILES): Cc1cc(Oc2cncc3sc(C(N)=O)cc23)ccc1Cl
InChIKey: MIKWFMXHRJMCQU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 318.79, ALogP 4.15, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIKey: HSXLMAFNWCSZGP-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.53, ALogP 6.23, HBA 3, HBD 1, PSA 59.3, QED 0.3
Compound (SMILES): COc1cccc(-c2ccc3c(c2)c(C(=O)C(=O)O)cn3Cc2ccc(C(C)(C)C)cc2)c1
InChIKey: FKPKSNRNGMWMDA-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 441.53, ALogP 5.93, HBA 4, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIKey: BFJZNWKPOQNATN-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.5, ALogP 6.82, HBA 4, HBD 1, PSA 68.53, QED 0.24
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCP(=O)(O)O)c(C=O)c1O
InChIKey: YUTIZIKCXZOYSN-VHEBQXMUSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.29, ALogP 2.74, HBA 7, HBD 4, PSA 169.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6F)CC5)CC4)OCCO3)cc2)cc1
InChIKey: NFURIKBZBOBHPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 608.73, ALogP 4.88, HBA 7, HBD 0, PSA 85.38, QED 0.38
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: OFXAEWYLVPBGGU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.24, ALogP 4.21, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: ZBGLBBSOTJOVJO-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.32, ALogP 3.06, HBA 5, HBD 1, PSA 89, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc2c(NCc3ccccc3)ncnc12
InChIKey: YPNFBKKXWWCFEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 3.15, HBA 5, HBD 1, PSA 80.95, QED 0.59
Compound (SMILES): COc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: LCYPRFCDTJTQPG-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(F)cc2F)cc1
InChIKey: OUMIILFAYUKUES-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 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.79, ALogP 3.87, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: PXPNGWLVOBFUMC-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475.61, ALogP 4.81, HBA 7, HBD 2, PSA 110.52, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: AKJAONLVCOKUIC-VHEBQXMUSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 523.27, ALogP 2.36, HBA 8, HBD 7, PSA 247.5, QED 0.14
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1
InChIKey: SPOBBSBKXJKGBG-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 349.21, ALogP 3.95, HBA 4, HBD 1, PSA 65.21, QED 0.78
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIKey: DJHDHSHMUYICSV-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 289.74, ALogP 4.38, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: MCZPCSYKZMFAHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6C)CC5)CC4)O[C@H](C)[C@@H](C)O3)cc2)cc1
InChIKey: RECCLQSOJLZNGQ-GXWWIYNFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 616.82, ALogP 6.16, HBA 6, HBD 0, PSA 74.3, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6C)CC5)CC4)SCCS3)cc2)cc1
InChIKey: KJJUDKQPANVCQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 636.91, ALogP 6.49, HBA 7, HBD 0, PSA 66.92, QED 0.29
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: WZZPSUKZMZKXTQ-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 262.31, ALogP 3.45, HBA 2, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIKey: FLFPPJVHAFAVOX-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 279.34, ALogP 3.79, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIKey: OWQAYYLCRJWAKR-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.33, ALogP 3.59, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1CN
InChIKey: JKPHFVJZHLXPCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.55, ALogP 1.87, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): CNCC[C@H](Oc1cccc2c(OS(=O)(=O)[O-])c(OC)ccc12)c1cccs1.[Na+]
InChIKey: ZYSPQRLLQVFKDB-NTISSMGPSA-M
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki = 3118 nM (pChEMBL 5.510000228881836)
Descriptors: MW 423.51, ALogP 3.82, HBA 7, HBD 2, PSA 94.09, QED 0.51
Compound (SMILES): COc1cccc2c(NCc3ccccc3)ncnc12
InChIKey: ACWOCKBRFHRZLC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COC(=O)CCN(C)CCCOc1ccc(Cc2cccs2)cc1
InChIKey: NXZVXXACWZJUDZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.48, ALogP 3.6, HBA 5, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc(Oc2cncc3sc(C(N)=O)cc23)c1
InChIKey: MCGGJKIRQXNIOI-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.38, ALogP 3.36, HBA 6, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): NCc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: OHGVDFQDPBIRNH-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 380.49, ALogP 1.32, HBA 4, HBD 3, PSA 101.45, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1CCN
InChIKey: DSOXJQNFIZXIFQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 468.58, ALogP 1.92, HBA 6, HBD 3, PSA 123.29, QED 0.42
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)(C)C)c2=O)c1F
InChIKey: BLEIPVXIKXIBNC-MRXNPFEDSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 489.54, ALogP 4.22, HBA 6, HBD 1, PSA 79.25, QED 0.54
Compound (SMILES): Cc1nc(/N=N/c2cc(C(=O)O)ccc2C(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: MBZBMJJOTAMPEC-VHEBQXMUSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.27, ALogP 2.4, HBA 8, HBD 5, PSA 207.04, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)CC(C)C)c2=O)c1F
InChIKey: MAXNMKDHPDZTAV-MRXNPFEDSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.51, ALogP 3.83, HBA 6, HBD 1, PSA 79.25, QED 0.54
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(=O)N(C(=O)NC4CCCCC4)C4CCCCC4)cc3)cncc2s1
InChIKey: GNRYTFZOUSCJCP-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 520.66, ALogP 6, HBA 6, HBD 2, PSA 114.62, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4ccco4)cc3)cncc2s1
InChIKey: MIUGKHGNZHIMOY-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.4, ALogP 4.71, HBA 5, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: DGWWRNPLRMXAPU-TYZCMFQESA-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 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): Clc1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: BTRLSAYDVSPYCS-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 269.74, ALogP 3.9, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(N)c6Cl)CC5)CC4)OCCO3)cc2)cc1
InChIKey: MOIJGRGTLXBMOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 640.2, ALogP 4.98, HBA 8, HBD 1, PSA 111.4, QED 0.36
Compound (SMILES): CNCC[C@H](Oc1ccc(O)c2ccccc12)c1cccs1
InChIKey: DRRXQCXSBONKPD-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter; Average of two experiments
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CNCC[C@H](Oc1cccc2cc(O)ccc12)c1cccs1
InChIKey: LEIFDHLVPBJTIV-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter; Average of two experiments
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 313.42, ALogP 4.34, HBA 4, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CCOC(=O)CCNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: JZDRWCGZKHXRHS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.48, ALogP 3.98, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CN(C)CC/C=C(\c1ccc(Cl)cc1)c1ccc(CCCc2ccc(/C(=C\CCN(C)C)c3ccc(Cl)cc3)cc2)cc1
InChIKey: AJIRDGXQFQFHOO-IMZRBMHKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 611.7, ALogP 9.94, HBA 2, HBD 0, PSA 6.48, QED 0.14
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1
InChIKey: GGNUKUMOMWBKFX-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 329.42, ALogP 4.04, HBA 5, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccccc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: OPQKSSZBDGGYLV-WUKNDPDISA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.26, ALogP 2.93, HBA 7, HBD 3, PSA 141.67, QED 0.41
Compound (SMILES): O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCOCC1
InChIKey: XZNQTQJKYULPMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707945.8 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 387.29, ALogP 3.41, HBA 5, HBD 2, PSA 66.49, QED 0.84
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCC(=O)O)CCC[C@@]23C)C1
InChIKey: YVCINYUJSBPRQS-YSDQLLENSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.51, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)CC(C)C)c2=O)c1F
InChIKey: MAXNMKDHPDZTAV-INIZCTEOSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 475.51, ALogP 3.83, HBA 6, HBD 1, PSA 79.25, QED 0.54
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)N4CCOCC4)cc3)cncc2s1
InChIKey: YMFWNFLVGCSPLS-ZZXKWVIFSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.47, ALogP 3.06, HBA 6, HBD 1, PSA 94.75, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H](N)C=C(C(=O)O)C[C@@H]1N
InChIKey: MVAHQUAOXTZMLS-CSMHCCOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A viral enzyme neuraminidase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 213.24, ALogP -1.44, HBA 4, HBD 4, PSA 118.44, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNCc4c(C)noc4C)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: PURARAFMFBMOOV-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 559.8, ALogP 7.46, HBA 5, HBD 2, PSA 80.3, QED 0.28
Compound (SMILES): CN(CCCOc1ccc(Oc2ccccc2)cc1)CCC(=O)O
InChIKey: BBXJXVCJDVUXLK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.4, ALogP 3.65, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CC(=O)O)CCC[C@@]23C)C1
InChIKey: JPTYTZASFHUDCV-HQIBCSSTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 316.49, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)C3CCCCC3)c2=O)c1F
InChIKey: PDUASMILNZLWQW-QFIPXVFZSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.55, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(N)c6C)CC5)CC4)OCCO3)cc2)cc1
InChIKey: GNGHNCGVBQKMJQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 619.78, ALogP 4.64, HBA 8, HBD 1, PSA 111.4, QED 0.38
Compound (SMILES): O=C(O)CCNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: WANXBDVGZLXQHJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.42, ALogP 3.5, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-LAVLCPKXSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of Homo sapiens (human) NEU4 expressed in HEK293 cells using 4MU-NeuAc as substrate after 10 to 30 min by fluorometric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): c1coc(-c2ccc(Oc3ccc(OCCN4CCCC4)cc3)cc2)n1
InChIKey: IMGGKNXDSXRLHK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.42, ALogP 4.61, HBA 5, HBD 0, PSA 47.73, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)cc1O
InChIKey: YXZIMZZVCCEFRC-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 381.43, ALogP 5.31, HBA 3, HBD 2, PSA 62.46, QED 0.51
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: MISZDRLQZXIZQM-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.94, ALogP 1.98, HBA 4, HBD 3, PSA 101.45, QED 0.64
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIKey: NQWLPMSQBULLIH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)NCc1ccccc1.[Na+]
InChIKey: LRKHHANYGPYHHS-UHDJGPCESA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.24, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.56
Compound (SMILES): CC1C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: LNVQXGBSKPORAW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin)
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 268.27, ALogP 3.32, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): O=C1Cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2N1
InChIKey: MEXTUIWYDKIZCP-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.25, ALogP 2.76, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): O=C(Cc1ccc2c(c1)CCCC2)N1CCCC[C@H]1CN1CCCC1
InChIKey: HCHVSAQXSFUJLD-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 340.51, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NCCCc1ccccc1
InChIKey: UYALZNMVEXNFGI-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A viral enzyme neuraminidase
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 331.42, ALogP 0.82, HBA 4, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): O=C1C(O)=C(c2coc3ccccc23)C(=O)C(O)=C1c1ccccc1
InChIKey: HYTFYBJDTNAOJU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.31, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): CCOC(=O)CNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: IGKMWCUKXBAYHR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCC/C=C/C(=O)O)CCC[C@@]23C)C1
InChIKey: RRWSYMHVTCDSNN-FOGCZXIISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.58, ALogP 6.93, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)C[C@H](C)CCCO
InChIKey: YGIFNSQNNAKTMR-OIBXWCBGSA-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 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 566.71, ALogP 5.28, HBA 9, HBD 1, PSA 109.75, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(N)c6)CC5)CC4)OCCO3)cc2)cc1
InChIKey: WNIDTXLJHHDNRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 605.76, ALogP 4.33, HBA 8, HBD 1, PSA 111.4, QED 0.4
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCn1cnnn1
InChIKey: AWVBRIUURRAPDO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 351.45, ALogP 2.66, HBA 6, HBD 0, PSA 56.07, QED 0.53
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(N)=O
InChIKey: ZOKQSMKHNJNVPX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.44, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.68
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIKey: DCQCDEPHHWZADO-IBGZPJMESA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.48, ALogP 3.48, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(=O)c3ccccc3)cc1OC2(C)C
InChIKey: YVXCIUSPFGDUJB-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards Cannabinoid receptor 1 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 348.44, ALogP 5.23, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)CCC(=O)O
InChIKey: UPTYGKDLTUSHGJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.51, ALogP 4.78, HBA 6, HBD 1, PSA 71.89, QED 0.46
Compound (SMILES): CN(CCCOc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)CCC(=O)O
InChIKey: QEYAIZBYWNAIPL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.44, ALogP 4.31, HBA 6, HBD 1, PSA 85.03, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(C(=O)C(=O)O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)cc1
InChIKey: NLVNELUZVSSGAO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.5, ALogP 6.82, HBA 4, HBD 1, PSA 68.53, QED 0.24
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN(CCO)CCO)cc3)cncc2s1
InChIKey: CUJDZSAVYSRYOS-QPJJXVBHSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.58, ALogP 1.86, HBA 8, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(CN)c1
InChIKey: MMUXKBRMCSINMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.55, ALogP 1.87, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=N)NO)cc3)cncc2s1
InChIKey: BOQSTBPGWXNKDW-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.38, ALogP 2.75, HBA 6, HBD 4, PSA 107.33, QED 0.33
Compound (SMILES): O=C1CCCc2sc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21
InChIKey: KDFBPMHBQZWFDU-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 360.52, ALogP 3.29, HBA 4, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCOC(=O)CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: HRPQBRHASJDGSW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c(C)cc1CN
InChIKey: GJDJNBSHKVIDLY-XTEPFMGCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.64, ALogP 3.53, HBA 4, HBD 3, PSA 101.45, QED 0.46
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)/C=C/C=C/C(=O)O)C1
InChIKey: KNBVTHPKILKUNJ-GQHULNROSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 354.53, ALogP 6.32, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: ZRVPZYFIXQRRDH-SFHVURJKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 342.48, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCS(N)(=O)=O
InChIKey: OTPIPTVNDASPPG-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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.5, ALogP 2.27, HBA 4, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCC3)cc1OC2(C)C
InChIKey: SPHIFQKOTUSPPQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards Cannabinoid receptor 1 using CP-55940 as radioligand in HEK293 EBNA cells
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 368.56, ALogP 6.86, HBA 2, HBD 1, PSA 29.46, QED 0.58
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(C(=O)O)c1cccc(F)c1
InChIKey: JAUBDECGBYELOG-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.47, ALogP 3.28, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): CCCOc1c(OCCCN2CCOCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIKey: MFCFEIVKZWBJRD-UIOOFZCWSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 635.78, ALogP 4.56, HBA 11, HBD 0, PSA 119.06, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cc(F)ccc6N)CC5)CC4)OCCO3)cc2)cc1
InChIKey: ROONXDDATKJYPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 623.75, ALogP 4.47, HBA 8, HBD 1, PSA 111.4, QED 0.38
Compound (SMILES): O=C(CCC1CCc2cc3c(nc2C1)NCCC3)NCC(C(=O)O)c1ccc2c(c1)OCC2
InChIKey: ZIYZOTDZIZBOGY-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 449.55, ALogP 3.24, HBA 5, HBD 3, PSA 100.55, QED 0.6
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: LHTVZDWPAJZNEA-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.44, ALogP 5.12, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(=O)CC(C)(O)c4ccc(Oc5cncc6sc(C(=O)NC)cc56)cc4)cc3)cncc2s1
InChIKey: YOQXZOXCSIXCPD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 652.75, ALogP 6.69, HBA 10, HBD 3, PSA 139.74, QED 0.14
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N\OC)ccc21
InChIKey: JEQHOCLLWCPVHH-BOPFTXTBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 3.79, HBA 3, HBD 0, PSA 26.52, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2ccc(P(=O)(O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: GDDSBXNCKXRFIS-WUKNDPDISA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.24, ALogP 1.8, HBA 7, HBD 5, PSA 189.97, QED 0.27
Compound (SMILES): CN(C(=O)C(Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1
InChIKey: FRWGOOHSKJKRKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.68, ALogP 3.7, HBA 4, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: BEUAGQZJDAPBKT-WUKNDPDISA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.38, ALogP 1.49, HBA 10, HBD 5, PSA 241.18, QED 0.16
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NC(Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: BDMUHVMXOXBHES-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 495.65, ALogP 3.6, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2c(-c3ccc(OC(F)(F)F)cc3)cccc12
InChIKey: ZTOATOICLCJKOI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cccnc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: XCCIGJJQGVKTIO-HVUWCZLESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6Cl)CC5)CC4)OCCO3)cc2)cc1
InChIKey: SAMHBASXWCAOGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 625.19, ALogP 5.4, HBA 7, HBD 0, PSA 85.38, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](NC(C)C)C3CCCCC3)c2=O)c1F
InChIKey: WQKPPGKSPXMKFK-VWLOTQADSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.63, ALogP 5.41, HBA 6, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N)c2=O)c1F
InChIKey: UUYVCIJKZWTODH-GFCCVEGCSA-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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.43, ALogP 2.81, HBA 6, HBD 1, PSA 79.25, QED 0.65
Compound (SMILES): O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCCC2
InChIKey: KPIHZVGWIFJTAZ-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 297.79, ALogP 4.77, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCC2)C(=O)N3)c1
InChIKey: QOLHBLXTCPSWBK-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 288.35, ALogP 3.99, HBA 2, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): CC1(C)C(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: RBIRLVPGGHVQME-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 280.3, ALogP 3.59, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4nn[nH]n4)cc3)cncc2s1
InChIKey: FRUSEGAEKFSWHN-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 352.38, ALogP 2.63, HBA 7, HBD 2, PSA 105.68, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccc(F)cc6N)CC5)CC4)OCCO3)cc2)cc1
InChIKey: HTTXQGCXIMVLIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 623.75, ALogP 4.47, HBA 8, HBD 1, PSA 111.4, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(F)c6N)CC5)CC4)OCCO3)cc2)cc1
InChIKey: SZGVXADXCNWOJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 623.75, ALogP 4.47, HBA 8, HBD 1, PSA 111.4, QED 0.38
Compound (SMILES): CN(CC(C(=O)O)c1ccc2c(c1)OCC2)C(=O)CCC1CCc2cc3c(nc2C1)NCCC3
InChIKey: ZBPWDXMZTZUZSY-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 463.58, ALogP 3.59, HBA 5, HBD 2, PSA 91.76, QED 0.65
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4c[nH]cn4)cc3)cncc2s1
InChIKey: BVCLTERVHSQEQJ-QPJJXVBHSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.52, ALogP 3.54, HBA 6, HBD 3, PSA 109, QED 0.36
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1N
InChIKey: KZMQLEQRQNCHKC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.53, ALogP 2, HBA 6, HBD 3, PSA 123.29, QED 0.46
Compound (SMILES): O=C(O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: UYZXABVIHZSXTN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.4, ALogP 3.11, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): COC(=O)CCNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: FUUAKZLCQFQXJB-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 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MWWXABBBAPKJDX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase a (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.39, ALogP 4.15, HBA 4, HBD 4, PSA 108.24, QED 0.23
Compound (SMILES): CCN(CC)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: BKROBACPXAZIEF-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.51, ALogP 3.47, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1CCCc2ccc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21
InChIKey: STMCSVQZUYGQII-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 354.49, ALogP 3.23, HBA 3, HBD 0, PSA 40.62, QED 0.83