lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCN(CCCN(C)C)C(=O)CCNS(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c(Cl)c1
InChIKey: NQDHQVMQBNKXIE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 628.28, ALogP 4.98, HBA 6, HBD 2, PSA 84.99, QED 0.21
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NCCC(=O)N(CCCN(C)C)CCCN(C)C)ccc1NCC(c1ccccc1)c1ccccc1
InChIKey: YYWRROMFPAQEIX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 635.88, ALogP 4.53, HBA 7, HBD 2, PSA 102.06, QED 0.19
Compound (SMILES): CN(C)CCCN(CCCN(C)C)C(=O)CCNS(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c(C(=O)N2CCOCC2)c1
InChIKey: PLNUQKMNKLMFEW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 706.95, ALogP 3.8, HBA 8, HBD 2, PSA 114.53, QED 0.19
Compound (SMILES): CN(C)CCCN(CCCN(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(NCC(c3ccccc3)c3ccccc3)c(C(=O)N3CCOCC3)c2)CC1
InChIKey: GGVNIEZAWIDXDA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 747.02, ALogP 4.54, HBA 8, HBD 1, PSA 105.74, QED 0.22
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NC/C=C/c2ccccc2)c1
InChIKey: JAUUNUPMFOCROG-SBZCJJIMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.67, ALogP 4.89, HBA 6, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): CCc1nc2c(n1C(C)C1CCC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: VLFFGRQPWHSKJV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.35, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21
InChIKey: FWCATOSTYFCGKZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 450.58, ALogP 5.41, HBA 5, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(F)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LDVVTEAWYBZUIG-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 361.73, ALogP 1.59, HBA 4, HBD 3, PSA 109.85, QED 0.73
Compound (SMILES): CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NCC(c4ccccc4)c4ccccc4)c(C(=O)N4CCOCC4)c3)CC2)CC1
InChIKey: VODUCDWVPSEMSZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 659.85, ALogP 3.58, HBA 7, HBD 1, PSA 102.5, QED 0.37
Compound (SMILES): CC(C)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NCC(c4ccccc4)c4ccccc4)c(C(=O)N4CCOCC4)c3)CC2)CC1
InChIKey: XVHVQLPQBYHTFF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 687.91, ALogP 4.36, HBA 7, HBD 1, PSA 102.5, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: KZOBYFBUONCLFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 248.25, ALogP 2.67, HBA 5, HBD 0, PSA 75.6, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccn(-c3ccccn3)c2)c1
InChIKey: GXXRNNGNWUNPKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1cc(-c2cccnc2)c(OC)cc1C
InChIKey: YAKBKLNNKOEMPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 489.62, ALogP 4.97, HBA 8, HBD 0, PSA 83.94, QED 0.33
Compound (SMILES): CCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIKey: CDHYQSSHNXCETE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.93, ALogP 4.65, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)C(CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIKey: KWOOBZQKQHYUGT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 520.59, ALogP 5.26, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BORUUXXGFWWZKT-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 543.67, ALogP 3.56, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): COc1c(O)ccc2c1ccc1c(Cc3ccc(O)cc3)c(O)cc(OC)c12
InChIKey: FTRCSQQUXKTUOD-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.41, ALogP 4.72, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: KSHBMCZFJASQGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.35, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: IOIXQYBEGXEBIV-RJFPACLCSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.8, ALogP 0.77, HBA 8, HBD 5, PSA 162.57, QED 0.29
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cc(Cl)c(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: VFFUTZZRFFAGEK-JZRHBZRLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 412.63, ALogP 2.76, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): N#Cc1cccc(-n2ccc(-c3ccccn3)c2)c1
InChIKey: VWIHRRSEESXDSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): CCc1nc2c(n1C(CC)CC)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: ZYQIHURBZMDZLV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.33, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: TZVFBJSCZAMNOI-JPYJTQIMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccn(-c3ccccn3)n2)c1
InChIKey: LQROCYQCXGUXNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1
InChIKey: KLSDKCKHWHCJSM-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 557.69, ALogP 3.59, HBA 7, HBD 3, PSA 128.8, QED 0.24
Compound (SMILES): c1ccc(Nc2nccc(-c3c(C4CCCCC4)nn4ncccc34)n2)cc1
InChIKey: DDFQLGDFPMLUMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.46, ALogP 4.98, HBA 6, HBD 1, PSA 68, QED 0.55
Compound (SMILES): CCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: QARLNMRSHHTPNP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): CCCC(C)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: PRNVMVMYXWIMLO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.33, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl
InChIKey: WYTPNUWMJGEEIW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.02, ALogP 6.54, HBA 4, HBD 0, PSA 41.37, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: WNOVAKDTEBMOEZ-ISPOECFXSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 917.12, ALogP -1.64, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](C)NC1=O
InChIKey: SDGZJYFLODDWJF-LNLZTGMHSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Effective concentration to antagonise accessory gene regulator C1 of Staphylococcus aureus; range = 9-11 uM
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 901.01, ALogP -2.91, HBA 14, HBD 12, PSA 344.78, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QRAZOUJGIUABSI-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Antagonistic concentration for accessory gene regulator C1 of Staphylococcus aureus
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 897.02, ALogP -5.34, HBA 14, HBD 14, PSA 379.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RVMVHZSRUSGLEK-DWKLSMNSSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Antagonistic concentration for accessory gene regulator C1 of Staphylococcus aureus
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 837.01, ALogP -1.03, HBA 11, HBD 11, PSA 318.31, QED 0.05
Compound (SMILES): COc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2c1-c1ccc(O)cc1CC2
InChIKey: PSMMTBXFDLTZQF-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 454.52, ALogP 5.46, HBA 5, HBD 4, PSA 90.15, QED 0.32
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1c(F)c(F)c(F)c(F)c1F)[C@]2(F)C(=O)O
InChIKey: SOVWBFXVGUWPNT-MQQJTIOISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.24, ALogP 1.49, HBA 4, HBD 3, PSA 109.85, QED 0.39
Compound (SMILES): OCCOc1nc(N2CCCCC2)c2nc(OCCO)nc(N3CCCCC3)c2n1
InChIKey: VYDUYPDIFUSMDX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 5746 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.5, ALogP 1.14, HBA 10, HBD 2, PSA 116.96, QED 0.65
Compound (SMILES): C=C(C)CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: INFZTYRVSAODLT-VGSWGCGISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): N#Cc1cccc(-n2ccc(-c3ccccn3)n2)c1
InChIKey: FUXJRPCONXOULZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 246.27, ALogP 2.81, HBA 4, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(C4CCCCC4)nn4ncccc34)n2)cc1F
InChIKey: ZFSROZCISCIVQI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.44, ALogP 5.26, HBA 6, HBD 1, PSA 68, QED 0.5
Compound (SMILES): CCc1nc2c(n1Cc1ccc(-c3ccccc3)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: OBMRCUCLAQLJTR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 491.42, ALogP 6.65, HBA 4, HBD 0, PSA 41.37, QED 0.31
Compound (SMILES): CCCCC(CC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: YDPLDDJWUQCPNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.39, ALogP 6.07, HBA 4, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): CCc1nc2c(n1C(CC)C(C)C)C(=O)N(C)CN2c1ccc(C(C)C)cc1Cl
InChIKey: MDWZJZSRGGMTKH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417, ALogP 6.01, HBA 4, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GPHZOMOHUGDLPM-XAQATAOCSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Antagonistic concentration for accessory gene regulator C1 of Staphylococcus aureus
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1027.23
Compound (SMILES): CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: DRZRLKNZUGAIDL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.73, ALogP 4.69, HBA 7, HBD 1, PSA 99.03, QED 0.22
Compound (SMILES): CN(C)CCCN(CCCN(C)C)C(=O)C1CCN(S(=O)(=O)c2ccc(NCC(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIKey: PPNLXYDJJVQCAZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 678.9, ALogP 4.97, HBA 8, HBD 1, PSA 119.34, QED 0.16
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(OS(=O)(=O)c2ccccc2)c1
InChIKey: PGIVEOHZAMQLKP-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 544.65, ALogP 3.53, HBA 8, HBD 3, PSA 134.79, QED 0.24
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: DTMWOWMZYRXNDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.39, ALogP 6.07, HBA 4, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): COCCOc1cnn2ncc(-c3ccnc(Nc4cccc(OC)c4)n3)c2c1
InChIKey: IEKJNVAHFVQHKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.42, ALogP 2.96, HBA 9, HBD 1, PSA 95.69, QED 0.46
Compound (SMILES): CCc1nc2c(n1Cc1cccc3ccccc13)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: OORMZCKBQVVPQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.38, ALogP 6.14, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(OC)cc1Cc1cccnc1
InChIKey: RXYFLQRXIYBRLG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.64, ALogP 5.76, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: QVLDBBYLIGGRRQ-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.55, ALogP 2.81, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): CCc1nc2c(n1C(CC)C(C)C)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: HDCVSQRGVFDJIL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 409.36, ALogP 5.54, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCc1nc2c(n1C(C)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: VDLMRSIFFHCTNN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.32, ALogP 4.9, HBA 4, HBD 0, PSA 41.37, QED 0.74
Compound (SMILES): CCCC(COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: WUGHUPVRXDBFKH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 425.36, ALogP 4.92, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1
InChIKey: XATHZLSOYAYORX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.94, ALogP 5.42, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ILNDREYJTXYHCI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 567.76, ALogP 4.73, HBA 7, HBD 1, PSA 99.03, QED 0.2
Compound (SMILES): CN(C)CCCN(CCCN(C)C)C(=O)CCNS(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: OSZIVOFXHRKDIM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 638.84, ALogP 4.24, HBA 8, HBD 2, PSA 128.13, QED 0.15
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)C(C)N2c1ccc(Cl)cc1Cl
InChIKey: GBBLRCADDGKPGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.42, ALogP 6.46, HBA 4, HBD 0, PSA 41.37, QED 0.5
Compound (SMILES): COCCN(CCOC)c1nc(N2CCCCC2)c2nc(N(CCOC)CCOC)nc(N3CCCCC3)c2n1
InChIKey: GDAALJDXRYUSDN-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 560.74, ALogP 2.6, HBA 12, HBD 0, PSA 101.44, QED 0.3
Compound (SMILES): CCc1nc2c(c(=O)n(C)c(=O)n2-c2ccc(Cl)cc2Cl)n1C(CC)CC
InChIKey: MZQPZBSGIXROTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.32, ALogP 4.12, HBA 6, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1c(C)cc(C)cc1C
InChIKey: IMWCSJQUZPIRLE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.58, ALogP 5.69, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CCc1nc2c(n1C(CC)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: CZLLITQMQKMSFD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.35, ALogP 5.29, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CC#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: DMKHFWAHKHDPTF-VGSWGCGISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455.58, ALogP 3.2, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): CCCC(C1CC1)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIKey: HPYQQBOLIOXGBO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.37, ALogP 5.68, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)C(CC)N2c1ccc(Cl)cc1Cl
InChIKey: FFMFDKHWLQEAOU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.44, ALogP 6.85, HBA 4, HBD 0, PSA 41.37, QED 0.44
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1ccc(Cl)cc1Cl
InChIKey: KCQUHNXNSVFBQX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.37, ALogP 4.9, HBA 6, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIKey: GEYTYQVIVZOMQN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.97, ALogP 5.43, HBA 5, HBD 0, PSA 50.6, QED 0.57
Compound (SMILES): CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: QDNZGMZTGONDEP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 581.78, ALogP 4.75, HBA 7, HBD 1, PSA 99.03, QED 0.18
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1
InChIKey: CBRIPJMCSCGSGW-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 358.29, ALogP 3.54, HBA 5, HBD 1, PSA 80.67, QED 0.49
Compound (SMILES): COc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: KEWMBPCQWDVBAS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 256.26, ALogP 3.52, HBA 4, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): COc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: HRIJFHXLSGPFBS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 274.25, ALogP 3.66, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(N)c1
InChIKey: LCMCIGAXNWMJSW-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 405.46, ALogP 4.13, HBA 3, HBD 1, PSA 49.57, QED 0.74
Compound (SMILES): Cc1c(OCCCCSc2ccccn2)ccc(C(=O)CC(C)C)c1O
InChIKey: XFBJZQIVKIQSON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.52, ALogP 5.28, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): O=C1[C@@H]2C[C@H](SCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: XAYVDATZADKPFK-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.32, ALogP 7.27, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1
InChIKey: FJNJHZQMQRVZEE-GOSISDBHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 442.14, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(Cc1cccc(-c2ccc(Br)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIKey: DZDHPEOBDDCTPU-ZEQRLZLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 559.29, ALogP 6.46, HBA 3, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CCO)C2
InChIKey: KDAGWLCELSPTEG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity against Human phenylethanolamine N-methyl-transferase
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 222.24, ALogP 0.99, HBA 4, HBD 2, PSA 75.4, QED 0.59
Compound (SMILES): O=C(O)c1ccc(Cl)cc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1
InChIKey: VTYOIEAREQDPNK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 529.49, ALogP 7.01, HBA 5, HBD 1, PSA 54.7, QED 0.27
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1
InChIKey: VYHLLXUPTFDIMK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.04, ALogP 6.36, HBA 5, HBD 1, PSA 54.7, QED 0.31
Compound (SMILES): O=C(O)C(=O)Cc1ncc(-c2ccccc2)s1
InChIKey: DSDGEFSKXBALGO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 247.28, ALogP 2.01, HBA 4, HBD 1, PSA 67.26, QED 0.84
Compound (SMILES): O=C(CC(=O)c1cc(O)no1)c1ccc(Oc2ccccc2)cc1
InChIKey: KYFWAOJKQJCHIA-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.3, ALogP 3.63, HBA 6, HBD 1, PSA 89.63, QED 0.55
Compound (SMILES): COc1cc(O)c(Br)c2cc(-c3ccc(O)cc3)oc12
InChIKey: GWRGVEOEXIBMJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 335.15, ALogP 4.28, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)cc1C(=O)O
InChIKey: VNBMRNHCQVNEJI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 495.04, ALogP 6.49, HBA 5, HBD 1, PSA 54.7, QED 0.32
Compound (SMILES): COc1cc(O)c(Br)c2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: ZSLKBKOUYSETPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 353.14, ALogP 4.42, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): OCCC1Cc2ccc(Br)cc2CN1
InChIKey: SSWLKSYSZZAOEY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity against Human phenylethanolamine N-methyl-transferase
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.14, ALogP 1.85, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccccc21
InChIKey: FISUSZKGPGNBNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.53, ALogP 4.76, HBA 4, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): Cc1c(OCCCCSc2cccnc2)ccc(C(=O)CC(C)C)c1O
InChIKey: HRGOFLINZMTKIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.52, ALogP 5.28, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCN(Cc1cccc(-c2ccc(C#N)cc2)c1)[C@H]1C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIKey: JXXZCGNZJULUEM-UIOOFZCWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.43, ALogP 5.96, HBA 4, HBD 0, PSA 67.65, QED 0.38
Compound (SMILES): COc1ccc(Cn2nnnc2C(=O)CC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: BOAXKPYIOCTDKO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 412.45, ALogP 3.85, HBA 7, HBD 0, PSA 86.97, QED 0.32
Compound (SMILES): CCCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccccc21
InChIKey: OFZDYSBMNDQZNV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.53, ALogP 5.52, HBA 3, HBD 1, PSA 45.47, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2cccc(CN[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1
InChIKey: MORWDGMDJBERJV-UPVQGACJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.38, ALogP 5.23, HBA 4, HBD 1, PSA 76.44, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CCCO)C2
InChIKey: KKNCDMOHQGALEG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity against Human phenylethanolamine N-methyl-transferase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.27, ALogP 1.38, HBA 4, HBD 2, PSA 75.4, QED 0.61
Compound (SMILES): Cc1c(OCCCCOc2cccc(F)c2F)ccc(C(=O)CC(C)C)c1O
InChIKey: ZPDMIQZYHNQXIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.44, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): Cc1c(OCCCCOc2ccccn2)ccc(C(=O)CC(C)C)c1O
InChIKey: KWEIZFBLOXENLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 3273 nM (pChEMBL 5.489999771118164)
Descriptors: MW 357.45, ALogP 4.56, HBA 5, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): COc1ccc(C(=O)O)c(OCCN2CCC(c3cn(Cc4ccoc4)c4ccccc34)CC2)c1
InChIKey: FHRUQXWVJYAILO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.56, ALogP 5.25, HBA 6, HBD 1, PSA 77.07, QED 0.36
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: YRWWZNCXCQAWEQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 464.48, ALogP 4.01, HBA 4, HBD 1, PSA 70.08, QED 0.61
Compound (SMILES): OCCCC1Cc2ccc(Br)cc2CN1
InChIKey: ZUFSYXOGRAUASA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity against Human phenylethanolamine N-methyl-transferase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.17, ALogP 2.24, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccoc4)c4ccccc34)CC2)c1
InChIKey: QRECNMQKODONJM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 414.51, ALogP 5.36, HBA 4, HBD 1, PSA 58.61, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2cccc(CO[C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1
InChIKey: GHKRMXUUEFNJHM-ZEQRLZLVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.36, ALogP 5.66, HBA 4, HBD 0, PSA 73.64, QED 0.43
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1
InChIKey: RAWMDYPMBWXMLV-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 483.56, ALogP 3.91, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): COc1ccc(C(=O)O)c(OCCN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1
InChIKey: QWBBNLGQPSILGM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.07, ALogP 6.37, HBA 6, HBD 1, PSA 63.93, QED 0.28
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C=O)CC2)c2ccccc21
InChIKey: JGNJLADRTSHTFC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.55, ALogP 4.75, HBA 5, HBD 0, PSA 43.7, QED 0.35
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1
InChIKey: KOKZGSUQOORKGT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 465.02, ALogP 6.48, HBA 4, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): Cc1c(OCCCCOc2cccnc2)ccc(C(=O)CC(C)C)c1O
InChIKey: UKAJWUIHQGXPJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.45, ALogP 4.56, HBA 5, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): Cc1c(OCCCCOc2ccncc2)ccc(C(=O)CC(C)C)c1O
InChIKey: UJBKNFOPANURFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.45, ALogP 4.56, HBA 5, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: LOWHYEVMLNYNLM-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 435.45, ALogP 4.45, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): O=C1[C@H]2C[C@@H](OCc3cccc(-c4ccc(Cl)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: AYINYYMJNHOUSM-DHIUTWEWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.8, ALogP 6.44, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(N)(=O)=O)c1
InChIKey: ZJPMUKPFGLTOJI-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 484.54, ALogP 3.16, HBA 4, HBD 2, PSA 95.74, QED 0.6
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: QSOACFIAXDGTQW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccs1
InChIKey: MWRKICQKTVHQBI-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 0.97, HBA 4, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
InChIKey: SNNNDCMXZYWCCI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 226.23, ALogP 3.51, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): Oc1ccc(-c2cc3cc(O)cc(Br)c3o2)cc1
InChIKey: UBYHIUUMRHTEFF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.13, ALogP 4.27, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: UVOPLTUACIQBLB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum membranes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.55, ALogP 4.76, HBA 5, HBD 1, PSA 63.93, QED 0.49
Compound (SMILES): CC(C)CC(=O)c1ccc(OCCCCOc2ccccc2)c(Br)c1O
InChIKey: JWSQDVPOPFGGEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.33, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CC(C)CC(=O)c1ccc(OCCCCOc2cccc(F)c2F)c(Br)c1O
InChIKey: HTKSUMYTLRNOEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 457.31, ALogP 5.9, HBA 4, HBD 1, PSA 55.76, QED 0.36