lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: XZMYIAWIOOTSNV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.58, ALogP 5.15, HBA 9, HBD 1, PSA 101.76, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccccn4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: HXESXTKTHOPRIA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.61, ALogP 4.95, HBA 8, HBD 1, PSA 92.53, QED 0.3
Compound (SMILES): C#CCCCCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: ZLSQZUKYIFZOES-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 464.56, ALogP 4.12, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): COc1cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc1NCCCc1c(N)nc(N)nc1O
InChIKey: FZVNPRJLVNYBCI-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 462.46, ALogP 0.45, HBA 10, HBD 7, PSA 223.01, QED 0.21
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1O)CCCN1C(=O)c2ccccc2C1O
InChIKey: ONHXBBTWZOFQBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.76, ALogP 3.77, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(-n2cnc3c2CCCC3)cc1
InChIKey: KDEKNYKHIZTSLE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cAMP PDE II enzyme in guinea pig
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 308.39, ALogP 2.61, HBA 4, HBD 1, PSA 59.28, QED 0.93
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1Br
InChIKey: AGDIUGSJHACPPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.2, ALogP 1.47, HBA 7, HBD 3, PSA 133.58, QED 0.68
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1Cc1ccccc1)CCCN1C(=O)c2ccccc2C1Cc1ccccc1
InChIKey: FOISSSBONMABSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 701.01, ALogP 8.36, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1c1ccccc1)CCCN1C(=O)c2ccccc2C1c1ccccc1
InChIKey: OLZWEMQIYGIGSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 672.96, ALogP 7.97, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): O=C(O)[C@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GUZHCXBQMPKCOC-NDEPHWFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.74, ALogP 4.27, HBA 5, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: XZEXYZLBZDJFEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.58, ALogP 5.14, HBA 8, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: MWTFNTGEEFCRGV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the receptor binding studies with Thromboxane A2 receptor using [3H]-SQ 29548 as radioligand in human platelet membranes.
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 508.66, ALogP 5.68, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCCc1ccccc1
InChIKey: ZHIFJZCQHQDLFT-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 334.37, ALogP 1.14, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CSCCCc1ccccc1
InChIKey: PYSTZPRTLNHNJG-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.45, ALogP 2.68, HBA 5, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): NC(=O)COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: YZGBAURBIITWIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 273.3, ALogP 0.1, HBA 6, HBD 3, PSA 130.14, QED 0.71
Compound (SMILES): O=C(CCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
InChIKey: IDDIPDKBTSGVOC-BHYZAODMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 479.62, ALogP 6.54, HBA 4, HBD 1, PSA 47.56, QED 0.21
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC(=O)NC2CCCCC2)co1
InChIKey: WELWIILLEUCEMX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.68, ALogP 4.54, HBA 6, HBD 3, PSA 130.76, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NC(CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: KUDJHATWNBAIID-MLCCFXAWSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 518.39, ALogP 0.74, HBA 6, HBD 5, PSA 161.9, QED 0.26
Compound (SMILES): O=C(CCNCC(O)COc1ccccc1)Oc1ccc(F)cc1
InChIKey: CBPSVHMKJWJJAY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.36, ALogP 2.15, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): Cc1c(C)n(C[C@H]2CCCN2S(C)(=O)=O)c2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc12
InChIKey: DAGWJWBUHITJMZ-RUZDIDTESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.71, ALogP 4.44, HBA 6, HBD 0, PSA 92.16, QED 0.46
Compound (SMILES): CC(C)SC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1SC(C)C
InChIKey: RHOPQBSQHLIFIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 669.06, ALogP 8.07, HBA 4, HBD 0, PSA 40.62, QED 0.11
Compound (SMILES): CC(C)OC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC(C)C
InChIKey: CSNFZDMXWPEAMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 636.92, ALogP 6.64, HBA 4, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): COc1cc2c(Nc3ccc(CCc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: UDXWFLNFPZDWSV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of Dual specificity mitogen-activated protein kinase kinase in coupled activated Raf/MEK assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.65, ALogP 5.74, HBA 7, HBD 1, PSA 79.64, QED 0.25
Compound (SMILES): CC(C)(C)CCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: XXPKZGJSABLLHH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 454.57, ALogP 4.36, HBA 5, HBD 2, PSA 101.66, QED 0.58
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCc2ccc(F)cc2)co1
InChIKey: JZRDZYYCHLXGOA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 520.6, ALogP 5.09, HBA 5, HBD 2, PSA 101.66, QED 0.32
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1
InChIKey: GSFWGLMSLVQPIC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.49, ALogP 3.8, HBA 6, HBD 3, PSA 131.03, QED 0.36
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1C(N)=O
InChIKey: MXYVVRXIBMRWDP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 400.39, ALogP 1.64, HBA 6, HBD 3, PSA 145.02, QED 0.51
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1ccc2ccccc2c1C(N)=O
InChIKey: GHBPNPYZSAVPFL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 400.39, ALogP 1.64, HBA 6, HBD 3, PSA 145.02, QED 0.51
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCc2ccccc2)co1
InChIKey: AXLHXZFESBJRKM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 474.56, ALogP 4.17, HBA 5, HBD 2, PSA 101.66, QED 0.46
Compound (SMILES): O=C(NCCCCC1CCCCC1)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCCO)n1
InChIKey: AESNDGLSSLLXCC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.68, ALogP 5.58, HBA 5, HBD 2, PSA 84.59, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-FBLLAGFSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): CC(=O)N1CCC[C@@H]1Cn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: JHGQBVGFLBZPKS-RUZDIDTESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.6, ALogP 4.41, HBA 5, HBD 0, PSA 75.09, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1Cc1coc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc12
InChIKey: PEMWHZBNRHJBNR-HSZRJFAPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.64, ALogP 4.16, HBA 6, HBD 0, PSA 100.37, QED 0.48
Compound (SMILES): CCCCCN[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O
InChIKey: KBSJXCFFYCJRDS-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.62, ALogP 3.41, HBA 4, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 10 uM ADP-induced human gel filtered platelet aggregation with 0.1 mg/mL human fibrinogen
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LFTHSVHVSCMOQP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.59, ALogP 5.75, HBA 8, HBD 1, PSA 88.87, QED 0.27
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccccc3Oc3ccccc3)c2cc1OC
InChIKey: KGBWMONSRWGZEQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YEQHQUIPLHIYJE-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.37, ALogP 1.78, HBA 9, HBD 5, PSA 170.82, QED 0.24
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1CO
InChIKey: ODCPEDOCLZAFRH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.39, ALogP 2.04, HBA 6, HBD 3, PSA 122.16, QED 0.53
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
InChIKey: VAGHLSLYPQIPEG-GQZUPRNYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 663.95, ALogP 4.47, HBA 8, HBD 4, PSA 145.69, QED 0.21
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OCc1ccccc1)OCc1ccccc1
InChIKey: PSINVVCFEGJVSN-ZEVJAHDQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 32570 nM (pChEMBL 4.489999771118164)
Descriptors: MW 473.53, ALogP 2.68, HBA 5, HBD 3, PSA 105.76, QED 0.39
Compound (SMILES): CC(C)(C(N)=O)N(Cc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CNCCCN=C(N)N
InChIKey: IUUYZOWKAYXWCN-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- ([Nle4]alpha-MSH) as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.66, ALogP 0.6, HBA 5, HBD 4, PSA 160.14, QED 0.16
Compound (SMILES): O=C(c1ccc2oc(-c3cccc(Cn4cc(C(F)(F)F)ccc4=O)c3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: FGOFAKFPSPSNCS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 627.62, ALogP 7.09, HBA 6, HBD 0, PSA 84.99, QED 0.21
Compound (SMILES): O=C(c1ccc2oc(-c3cncc(Cn4cc(C(F)(F)F)ccc4=O)c3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KMDCSHBMEQSQKK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 628.61, ALogP 6.49, HBA 7, HBD 0, PSA 97.88, QED 0.22
Compound (SMILES): COc1cccc2c1CCC(N)C2
InChIKey: SIHPGAYIYYGOIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NCc2ccc(F)cc2)cn1
InChIKey: PVPQAPNBZMNFLO-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase activity by an indirect assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 246.24, ALogP 2.53, HBA 3, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): COC(=O)Cc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: FKTAEEUCUIWXAT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.35, ALogP 1.14, HBA 5, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): COC(=O)/C=C/c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: JWJTVAMSXKPSHS-RMKNXTFCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.36, ALogP 1.61, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCc2ccc(Cl)cc2)co1
InChIKey: QAEXGGHIOIAOAF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 537.06, ALogP 5.6, HBA 5, HBD 2, PSA 101.66, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to cloned human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: KWRIALAXVJZZKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 assay)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.83, ALogP 3.17, HBA 6, HBD 0, PSA 82.44, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: HTNVOFNARQMQGV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 712.86, ALogP 2.85, HBA 9, HBD 6, PSA 209.29, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JGBFILKSOSOQIX-SJARJILFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 785.99, ALogP 6.44, HBA 7, HBD 4, PSA 144.47, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUKQDDDIEUKMIF-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 757.94, ALogP 5.66, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: FOKCUERTAYBKPN-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](C2CCCCC2)[C@H]1S(=O)(=O)C(C)C
InChIKey: DCGABJCABSHRLP-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 653.95, ALogP 4.41, HBA 8, HBD 4, PSA 145.69, QED 0.22
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C
InChIKey: WNYWISGOSVOZAW-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 647.9, ALogP 4, HBA 8, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1ccccc1
InChIKey: IWYFRLLIJYWXTJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.3, ALogP 1.39, HBA 5, HBD 2, PSA 101.93, QED 0.67
Compound (SMILES): CO[C@@H](CC(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)c1ccccc1
InChIKey: PJOKPPQHGIDJQG-WVRPNUIFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 697.96, ALogP 5.38, HBA 8, HBD 3, PSA 134.69, QED 0.16
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: JBPBKOURPXLMAP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 508.62, ALogP 5.55, HBA 7, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(COC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: WFYGCZYSNOMCDF-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.38, ALogP 1.35, HBA 8, HBD 6, PSA 173.62, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: QUBPJJHCAOTXEB-KBXRYBNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 400.38, ALogP 2.71, HBA 8, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: LTACDIIPISHXNX-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.36, ALogP 2.32, HBA 8, HBD 4, PSA 133.52, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): CCC(N)Cc1ccc2c(c1)CCN2
InChIKey: WHXRWSJORCUAFO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 190.29, ALogP 1.93, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): Cc1c(CC(C)N)ccc2c1CCN2
InChIKey: NVWCBJGYXNZMDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 190.29, ALogP 1.85, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1C(=O)c1ccc(Br)cc1
InChIKey: XSQWVTBUWFYDOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 generation in LPS-stimulated human monocytes (Prostaglandin G/H synthase 2 cell assay)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.28, ALogP 3.28, HBA 6, HBD 0, PSA 82.44, QED 0.59
Compound (SMILES): CCCCO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFBNAICZWORTRP-MZKRTTBSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.37
Compound (SMILES): CC(C)(C)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RHNULCWVJCENCM-JQVVWYNYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): CC(N)Cc1ccc2c(c1)CCN2
InChIKey: YAVKNEHUAXPRSK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 176.26, ALogP 1.54, HBA 2, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): C=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIKey: SRTXEUWYNWJPNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.61, ALogP 7.57, HBA 3, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCOCC1
InChIKey: UQYOXWMTMMKIAU-QMVABORWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 692.94, ALogP 2.91, HBA 9, HBD 4, PSA 158.16, QED 0.2
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](CC(=O)N2CCOCC2)[C@@H]1c1ccccc1
InChIKey: JQXCJBYPGPYAFB-OBAIRVADSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 668.9, ALogP 3.67, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OCCCCCCOc3cccc4c3CC(N(CCC)CCC)CC4)c2C1
InChIKey: HLPZOVNKHVYFCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B receptor using [3H]5-CT as radioligand
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 576.91, ALogP 8.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CCN1CCc2cc(CC(C)N)c(C)cc21
InChIKey: LRZMNFBWNOBYAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 218.34, ALogP 2.27, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: JICMCJAFBMCIIX-FBLLAGFSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 507.57, ALogP 1.94, HBA 6, HBD 3, PSA 130.67, QED 0.38
Compound (SMILES): CCN1CCc2c1ccc(CC(C)N)c2C
InChIKey: AAONCJIIKCSWIL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 218.34, ALogP 2.27, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1cc2c(cc1CC(C)N)CCN2
InChIKey: KMDNCNZLZNDTAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested in vitro for inhibition of Serotonin transporter uptake at serotonin uptake site
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 190.29, ALogP 1.85, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): C=COC(=O)c1cccc(OCC(O)CNC(C)C)c1
InChIKey: BCDXXUJVAGPTTR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested in vitro for its ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 279.34, ALogP 1.72, HBA 5, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): O=C(O)C1=C/C(=N\C(S)=N\CCS(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC2CCNCC2)C3)C(=O)O)C=CC1=C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: DGIVSKDXGJPHHL-OTOXEZQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified alpha IIb beta-3 integrin
Measurement: ED50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 870.96, ALogP 3.46, HBA 11, HBD 8, PSA 256.62, QED 0.05
Compound (SMILES): O=C(c1ccc2oc(CN3CCCC[C@H]3Cn3cc(C(F)(F)F)ccc3=O)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: NLUGILSLRFHNCM-NDEPHWFRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 648.68, ALogP 6.43, HBA 7, HBD 0, PSA 88.23, QED 0.24
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: ZHYGVVKSAGDVDY-GFKYDWSBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphatase in a competition binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 900.16, ALogP 5.53, HBA 13, HBD 4, PSA 206.43, QED 0.15
Compound (SMILES): COCOCCS(=O)(=O)[C@@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1c1ccccc1
InChIKey: RTSVASATXQMPJW-KBPCXSCVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at PH 6.0
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 693.93, ALogP 3.21, HBA 10, HBD 4, PSA 164.15, QED 0.13
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: JWDCXDPQLHRBFQ-QXPUDEPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 691.7, ALogP 5.59, HBA 5, HBD 3, PSA 136.12, QED 0.28
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](CC1CCCCC1)C(=O)O
InChIKey: FDMPIKHUGAJHCL-WUBHUQEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 594.58, ALogP 5.59, HBA 4, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RURHWSRXSNDSQJ-HKBQPEDESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 726.89, ALogP 3.11, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ILXBHSJAXBREPQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 702.86, ALogP 5.91, HBA 7, HBD 3, PSA 124.6, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-FBLLAGFSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): COc1ccc(CCCCNC(=O)c2coc(C3C4CCC(O4)C3Cc3ccccc3CCC(=O)O)n2)cc1
InChIKey: SHQBTFGWYKSCSE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.64, ALogP 4.96, HBA 6, HBD 2, PSA 110.89, QED 0.3
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(SC)cc3)c2cc1OC
InChIKey: DRHDIJVDQNOQEI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.43, ALogP 4.59, HBA 6, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(O)cc3)c2cc1OC
InChIKey: SQCJJUZFWTVUID-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.34, ALogP 3.57, HBA 6, HBD 2, PSA 87.4, QED 0.71
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)CCCCCC2CCCCC2)co1
InChIKey: WKQLUMLVLHJXLK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 507.67, ALogP 6.91, HBA 5, HBD 1, PSA 89.63, QED 0.23
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)OCCCCC2CCCCC2)co1
InChIKey: SJOULRAWZZKEMY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 509.64, ALogP 6.1, HBA 6, HBD 1, PSA 98.86, QED 0.27
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(/C(S)=N/CCCCC2CCCCC2)co1
InChIKey: DGCPLJWRNQSCPR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 524.73, ALogP 6.62, HBA 5, HBD 2, PSA 84.92, QED 0.14
Compound (SMILES): O=C(O)Cc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIKey: KGSHUXGKYRRZLZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.63, ALogP 5.29, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CNC1=O)OCc1ccccc1
InChIKey: VQAJJNPCVYMTSC-DLBZAZTESA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 367.4, ALogP 1.14, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): C=CCOC(=O)NC(CC(=O)O)C(=O)COc1ccccc1C(N)=O
InChIKey: CDPUNQJLRZYZFA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.33, ALogP 0.49, HBA 6, HBD 3, PSA 145.02, QED 0.52
Compound (SMILES): CCCCCN(C)C(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: FYKCCCZUJJEMQA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.57, ALogP 4.46, HBA 5, HBD 1, PSA 92.87, QED 0.5
Compound (SMILES): O=C1CNCN1O
InChIKey: PAQPVNMFUTZAOU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory activity to inhibit [3H]glycine binding to NMDA receptor
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 102.09, ALogP -1.24, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): C[C@@H]1CN(O)C(=O)[C@@H]1N
InChIKey: SKYSFPFYQBZGDC-QWWZWVQMSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of cortical neuron at NMDA receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 130.15, ALogP -0.82, HBA 3, HBD 2, PSA 66.56, QED 0.42
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: NNPUTWBCLSJFPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 374.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.23, ALogP 4.13, HBA 5, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Non-competitive mixed inhibition of Yersinia enterocolitica YopH assessed as inhibition constant
Measurement: Ki = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1
InChIKey: VHNVRERKKIDWCN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.36, ALogP 3.88, HBA 6, HBD 1, PSA 76.4, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: PXWVIUUGOMOJMR-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 > 27500 nM (pChEMBL 4.560999870300293)
Descriptors: MW 385.37, ALogP 1.9, HBA 7, HBD 5, PSA 136.32, QED 0.21
Compound (SMILES): O=C1C(CO)NCN1O
InChIKey: SNPBDHTVOXAUPF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory activity to inhibit [3H]glycine binding to NMDA receptor
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 132.12, ALogP -1.87, HBA 4, HBD 3, PSA 72.8, QED 0.37
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: HGUFODBRKLSHSI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of human AhR expressed in Saccharomyces cerevisiae YCM3 coexpressing ARNT incubated for 18 hrs
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5cccc(N6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: DXVCDEJYEPFURE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B receptor using [3H]5-CT as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 510.68, ALogP 4.95, HBA 6, HBD 0, PSA 31.42, QED 0.33
Compound (SMILES): COc1cc2c(Nc3ccc(OC4CCCCC4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: TVRSCCKYOHTFCB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.64, ALogP 5.67, HBA 8, HBD 1, PSA 88.87, QED 0.34
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BJFKJWBIIASAMU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.66, ALogP 6.11, HBA 8, HBD 1, PSA 79.64, QED 0.25