lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Determination of Xanthine Oxidase Inhibitory Activity of Aryl Benzofuran Amidated Derivatives and Reagents (Amino Derivatives): 11.1 Preparation of Reagents and Standard Solutions(1) 75 mM phosphate buffer (PB, pH 7.4): containing KH2PO4 0.0956 g, K2HPO4 0.6946 g, EDTA 1.862 mg, dilute to 50 mL with pure water, to be used to dilute samples and other reagents;(2) XOD solution: Take 25 U/2.6 mL of XOD, dilute to 0.08 U/mL of XOD working solution with 75 mM PB solution, mix well with a pipette, store on ice for future use;(3) Substrate preparation: accurately weigh the appropriate amount of xanthine (XA) into 5 mL of 0.1 N NaOH solution, dissolve it ultrasonically, and add 95 mL of 75 mM PB solution to prepare a substrate mother liquor with a final concentration of 0.48 mM, perform vortex mixing for 1 min; it is to be freshly prepared before each experiment;(4) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in DMSO to prepare a 10 mM stock solution, and store at −20° C. in the dark. Use DB to dilute to different concentrations (0-100 mM) before the experiment, and the DMSO content is less than 0.1%.11.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 0.08 U/mL XOD 50 μL, and use the same volume of PB as a blank control and allopurinol as a positive control; incubate for 3 min at 37° C. on a microplate reader, and set up 4 replicate wells in parallel for each group.(2) Add the substrate 0.48 mM XA 50 μL to start the reaction, read every 15 s at a wavelength of 295 nm and record the absorbance for a total of 7 min. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) Measurement results are shown in Table 1, which indicate that most of the synthesized benzofuran amidated derivatives have significantly xanthine oxidase inhibitory activity.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel by whole-cell patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 3729 nM (pChEMBL 5.429999828338623)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: KDHQPBOMSXIRRL-YBEGLDIGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-YBEGLDIGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1
InChIKey: WMJDKJPJZVMOIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 280.29, ALogP 2.63, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1
InChIKey: NJTNOAYYSGUBCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCCCCC(=O)Nc1ncnc2oc(-c3ccc(OC)cc3)cc12
InChIKey: ZYZXVKYLMUKBGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 339.4, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1
InChIKey: ZXBIDCJJNNCZQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 351.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1
InChIKey: WVCSGKQGMRQFET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 351.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIKey: PTKUANYKLGZFAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3ccccc3)c2)cs1
InChIKey: JWWDWRFQBGXCEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 10.76 nM (pChEMBL 7.96999979019165)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1
InChIKey: IFNFYBNUPMANII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 279.3, ALogP 3.24, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1
InChIKey: NVQMLFXNGDWRJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 313.74, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1
InChIKey: UUFYPVYZDHBVAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 343.41, ALogP 3.59, HBA 6, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1
InChIKey: DQLCYLLVRLPWIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 311.34, ALogP 3.49, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)N4CCOCC4)ncnc3o2)cc1
InChIKey: RZKOMLMHARZINQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 354.37, ALogP 2.76, HBA 6, HBD 1, PSA 89.72, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1
InChIKey: JLAIATWJFHZYCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 338.37, ALogP 3.53, HBA 5, HBD 1, PSA 80.49, QED 0.79
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
InChIKey: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: NITFTDTXTHHURN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.33, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1
InChIKey: LZMLKLSKVZPPFJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 297.29, ALogP 3.38, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: FINKDXASIMBDNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.32, ALogP 3.25, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: CFCRCCSSNULXBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of cyclin-dependent kinase 2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 337.38, ALogP 4.03, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3)nc2)cs1
InChIKey: OUYHNXKLIHUODF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)c4cccc(F)c4)ncnc3o2)cc1
InChIKey: CZXJNJMEDFWKLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.35, ALogP 4.29, HBA 5, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)c4ccco4)ncnc3o2)cc1
InChIKey: QZNRCVXCWYVMOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 335.32, ALogP 3.74, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against coagulation factor trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): CC(Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.43, ALogP 3.12, HBA 7, HBD 3, PSA 97.98, QED 0.54
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1)N1CCC(Nc2ccncc2)CC1
InChIKey: MGMRQNKJMRCNMF-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.04, ALogP 6.17, HBA 7, HBD 1, PSA 76.19, QED 0.29
Compound (SMILES): C[C@H](Nc1cncc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIKey: WZOLAPLLOXSNMF-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Protein kinase Raf-B binding in fluorescence polarization assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1
InChIKey: LBWVDGKCYLGXAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.8, ALogP 4.67, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: FLBUNNVMGVJOEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 4.33, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1cccc(C#Cc2csc(C)n2)c1
InChIKey: LYHRSGPNRBPYDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 213.31, ALogP 3.16, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIKey: DYVFBWXIOCLHPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of I-kappa-B-kinase 3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
InChIKey: IQHPDUUSMBMDGN-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-HSZRJFAPSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62805
Assay: Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCCC(=O)O)c2)cc1
InChIKey: UROVKNONYIRYFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CCCC1
InChIKey: KNSAFCHDUCVCQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 325.34, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)OCCN1C(=O)c2ccccc2C1=O
InChIKey: XEDBYYXKMTYTDP-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.33, ALogP 2.54, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CCCC1
InChIKey: ZSPPFDDJLOSQKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 308.34, ALogP 3.41, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: RCELUXDYJXBIDG-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.41, ALogP 3.56, HBA 6, HBD 3, PSA 88.75, QED 0.59
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIKey: JFMRDJSHFJJWFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.59, ALogP 6.64, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: BDFAGUJHMUVCCC-SXOMAYOGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 670.73, ALogP 5.61, HBA 8, HBD 4, PSA 145.63, QED 0.12
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)c2)cc1)Cc1ccc(F)cc1F
InChIKey: OSDKDEOQDACNIS-VIZCGCQYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 652.72, ALogP 6.09, HBA 8, HBD 2, PSA 114.4, QED 0.18
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCc2ccccn2)n1)c1ccc(F)cc1
InChIKey: VMCXNZCTQSEQQQ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.4, ALogP 2.82, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1
InChIKey: CXMGOWOOYBXKEU-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26435
Assay: Inhibition of [3H]taurocholate uptake in rat hepatocytes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 544.67, ALogP 6.38, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: GCPNKCRRGYTIOQ-AOJVJNHBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.67, ALogP 4.61, HBA 5, HBD 3, PSA 98.07, QED 0.48
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: VSBFTVFWFJKINP-WRFREBFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.72, ALogP 4.36, HBA 6, HBD 4, PSA 118.3, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C
InChIKey: AEMCKZFBFDARJV-WRFREBFJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 543.7, ALogP 4.84, HBA 6, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KQDPGOGGRVXIMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.61, ALogP 6.37, HBA 4, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc2)cc1
InChIKey: DPFXGLNZSHRKPJ-IZLXSDGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.75, ALogP 5.33, HBA 8, HBD 4, PSA 145.63, QED 0.13
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)cc2)cc1
InChIKey: ZOQHEGMUYRVWSJ-JOMNFKBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 616.74, ALogP 5.81, HBA 8, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccc3ncccc3n2)s1
InChIKey: NQQBKOGAKSBCSI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.37, ALogP 3.4, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against coagulation factor trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIKey: RNAQUCCCIRBEBB-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: KHLLMEXZTPDMCY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): CC(Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 3.12, HBA 7, HBD 3, PSA 97.98, QED 0.54
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against coagulation factor trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against coagulation factor trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.05, ALogP 6.16, HBA 4, HBD 1, PSA 37.27, QED 0.38
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: XDHLEMSKBSBEDC-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.02, ALogP 5.42, HBA 6, HBD 1, PSA 63.3, QED 0.4
Compound (SMILES): CC(Nc1nc(N)nc(NCCc2cccs2)n1)c1ccc(F)cc1
InChIKey: CWQTXKTYLNBFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 3.48, HBA 7, HBD 3, PSA 88.75, QED 0.6
Compound (SMILES): Cc1cccc(-c2nc(N)sc2-c2ccc3ncccc3n2)n1
InChIKey: REQDXXWHDYAOBS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccc3ncccc3n2)nc1
InChIKey: QDSPBHAERPGZFL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CC(Nc1nccc(NCCOc2ccc(F)cc2)n1)c1ccccc1
InChIKey: NBZYCPZRCDIPCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.41, ALogP 4.28, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): O=C(NC1CCN(c2ccncc2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: VGXIAQUUVIGDPS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.04, ALogP 5.85, HBA 7, HBD 1, PSA 76.19, QED 0.31
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
InChIKey: XCKMSIBEVNAANY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-Hydroxytryptamine 1A receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.49, ALogP 4, HBA 4, HBD 2, PSA 30.54, QED 0.74
Compound (SMILES): CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GZYLKYFEFKEDRG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.98, ALogP 4.88, HBA 6, HBD 1, PSA 63.3, QED 0.47
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccnc3ccccc23)s1
InChIKey: UPYLCJSMNYCTLZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1
InChIKey: QOTYCLIFPPZNAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-Hydroxytryptamine 1A receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 1, PSA 57.28, QED 0.77
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc3ncccc3n2)s1
InChIKey: WDANXJFHYRXNLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.37, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Oc1nc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIKey: RRVTXZNXVUUSMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 390.41, ALogP 3.65, HBA 4, HBD 2, PSA 55.39, QED 0.71
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: LFLARVMSGCQYSZ-RKQZMUNISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 548.68, ALogP 4.31, HBA 6, HBD 4, PSA 124.29, QED 0.36
Compound (SMILES): CCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZBYUTHMPEVJBEL-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: XDOHRNCCDDHHBW-QGZVFWFLSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChIKey: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against Dopamine receptor D1
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 335.46, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
InChIKey: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against Dopamine receptor D1
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): C[C@H](Nc1cc(NCCOc2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: YFXLEJDIGQPHMW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxy tryptamine 2C receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: XFLVHLDPCOIUCD-WMZOPIPTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.42, ALogP 3.71, HBA 4, HBD 2, PSA 68.82, QED 0.88
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KXSHHMIQRGVCEY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory concentration against 10 nM MCH-induced IP3 accumulation in CHO-K1 cells expressing human MCH1R after incubation with [3H]myo-inositol
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.48, ALogP 4.21, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
InChIKey: VZRPAWJLWRARLT-OALUTQOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.45, ALogP 4.32, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
InChIKey: AXUALTRIFFIKTO-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.39, ALogP 4.72, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ccccc2)O1
InChIKey: BUOVSGMHPYTFEB-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cnccn3)CC2C(=O)NO)cc1
InChIKey: KUDDIXBNWHQPDJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.56, ALogP 1.6, HBA 8, HBD 2, PSA 142.03, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: BWBHMVGDPUEYMT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.66, ALogP 1.27, HBA 8, HBD 2, PSA 122.73, QED 0.31
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: JVJPGBKNRNWSFH-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.84, ALogP 4.35, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): c1ccc(-c2nc3cc(CCN4CCN(c5ccccc5)CC4)ccc3[nH]2)cc1
InChIKey: LCOXKZYCBKEFQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 382.51, ALogP 4.59, HBA 3, HBD 1, PSA 35.16, QED 0.55
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@H](c2ccccc2)O1
InChIKey: UHXQUDXPVYMGJP-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.39, ALogP 3.84, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCOCC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: FKTVHOWSOLKJIV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 542.61, ALogP 1.36, HBA 8, HBD 2, PSA 128.72, QED 0.32
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: OKIVGPUCUWMOIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory activity against human 5-HT2A receptor
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 424.93, ALogP 3.97, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: YRBYYAGNAGTAFJ-PMACEKPBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.48, ALogP 4.82, HBA 3, HBD 2, PSA 59.59, QED 0.81
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2c(Cl)cccc2Cl)[C@H](c2ccccc2)O1
InChIKey: QFCGCVSSBVHZEP-RDJZCZTQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
InChIKey: SRKWVNGRLCTQNV-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.29, ALogP 4.31, HBA 3, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)C)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: BNLNSLPPTDOCGX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.58, ALogP 1.59, HBA 7, HBD 2, PSA 119.49, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CO)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: JQGYJNKTRDAQCV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.53, ALogP 1.01, HBA 7, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN4CCNCC4)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: AXHCVGDTGFVLIU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.66, ALogP 0.93, HBA 8, HBD 3, PSA 131.52, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN(C)C)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: XMKAMECIIHUBSZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 514.6, ALogP 1.58, HBA 7, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: ISBRGXFRKARDDV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 500.58, ALogP 1.24, HBA 7, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC(C)=O)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YXMRNZNQTDDTSA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.59, ALogP 1.16, HBA 7, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: CMQUKOACSUWXOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36