lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: XLPXWVVFGRJJCY-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.69, ALogP 1.37, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: KPCBJGYPNGGQFN-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 285.14, ALogP 1.48, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccc(Br)o1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: KPCBJGYPNGGQFN-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.14, ALogP 1.48, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1ccoc1)N1CC2CNCC2C1
InChIKey: KIUXROKMRBBOBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ncco1)N1CC2CNCC2C1
InChIKey: CWYMBKHGVCNXNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O[C@@H]1CC[C@@H](Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)C1
InChIKey: LEMUDGVDGCOODZ-RTBURBONSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.54, ALogP 2.75, HBA 8, HBD 2, PSA 97.42, QED 0.67
Compound (SMILES): OC1(CN2CCC(COc3noc4cccc(OC5CCOCC5)c34)CC2)CCOCC1
InChIKey: FXBISPPYROAIHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 446.54, ALogP 3.02, HBA 8, HBD 1, PSA 86.42, QED 0.69
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: AGMOFKKOVMRGAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.52, ALogP 2.41, HBA 5, HBD 2, PSA 82.11, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: SOPZQKVIRRZVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 448.54, ALogP 2.33, HBA 7, HBD 2, PSA 88.73, QED 0.73
Compound (SMILES): CCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1
InChIKey: USXPLJHDDIAHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.48, ALogP 4.65, HBA 5, HBD 0, PSA 47.73, QED 0.69
Compound (SMILES): CCCCN1CCC(COc2noc3cccc(OC4CCCC4)c23)CC1
InChIKey: PMEDSYVIMDDMCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.51, ALogP 5.04, HBA 5, HBD 0, PSA 47.73, QED 0.65
Compound (SMILES): CCCCN1CCC(COc2noc3cccc(OCC4CCC4)c23)CC1
InChIKey: VTKVNLMBZSSKOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.51, ALogP 4.9, HBA 5, HBD 0, PSA 47.73, QED 0.63
Compound (SMILES): CCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1
InChIKey: UAZGCPQENLJGTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 360.5, ALogP 4.75, HBA 5, HBD 0, PSA 47.73, QED 0.65
Compound (SMILES): CCCCN1CCC(COc2noc3cccc(OCC(C)(C)C)c23)CC1
InChIKey: GIAFMALBXILRAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 374.53, ALogP 5.14, HBA 5, HBD 0, PSA 47.73, QED 0.64
Compound (SMILES): CC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12
InChIKey: CBAXDQOODLLERS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 418.53, ALogP 3.49, HBA 7, HBD 1, PSA 77.19, QED 0.7
Compound (SMILES): CC(C)(O)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12
InChIKey: YQGFHIVRHGMZCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 434.53, ALogP 2.61, HBA 8, HBD 2, PSA 97.42, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)N(CCc1ccc(O)cc1)Cc1ccc(C(=O)NO)cc1
InChIKey: GHDFZKKNEWCNFW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.48, ALogP 3.8, HBA 5, HBD 4, PSA 111.13, QED 0.32
Compound (SMILES): COCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: GNJSECKOLRCDLQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 357.41, ALogP 2.88, HBA 4, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): COCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: XXVRDVJZLCUGFB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 343.38, ALogP 2.49, HBA 4, HBD 3, PSA 90.9, QED 0.53
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: JZWXMCPARMXZQV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 341.41, ALogP 3.64, HBA 3, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CN(CCc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: GAWCRHBRHJEZOZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.45, ALogP 4.08, HBA 3, HBD 3, PSA 81.67, QED 0.42
Compound (SMILES): Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIKey: VIRLOSITWBFZTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.89, ALogP 5.2, HBA 5, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(CC5CC5)sc4c3)c2)ccc1Cl
InChIKey: SFOPRQAXIGFLOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 465.96, ALogP 6.07, HBA 5, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCC5)sc4c3)c2)ccc1Cl
InChIKey: SKQGZCVEAKVCCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.96, ALogP 6.39, HBA 5, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): CC(C)Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIKey: FTYLVJNMIZIOOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 467.97, ALogP 6.32, HBA 5, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIKey: RBQZSTHTHNKFHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.93, ALogP 6, HBA 5, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): CC(C)CCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O
InChIKey: JUSYYLGFTXAHLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482, ALogP 6.71, HBA 5, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIKey: BUZSAAKSFZMGDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 5.54, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1O
InChIKey: HLQQHKJXQSBRLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.5, ALogP 5.23, HBA 4, HBD 2, PSA 87.07, QED 0.54
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIKey: OIEJBPSIAOJISX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.55, ALogP 5.55, HBA 5, HBD 1, PSA 85.3, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Cl)c(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1
InChIKey: WLNNHBHTIDYGLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.95, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c(Cl)c1
InChIKey: PVRNAOFIVADFMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.95, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIKey: WXJPZVBSFWJYDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.53, ALogP 5.84, HBA 3, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(O)c1cc(F)cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1
InChIKey: JHBVDFXAWLGDRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.49, ALogP 5.67, HBA 3, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)cc1C(=O)O
InChIKey: REJFICNMUKYPKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.53, ALogP 5.54, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): O=C1c2ccc(OCc3cccc(-c4ccccc4)c3)cc2CN1C1CCCC1
InChIKey: POPKTGVNWBKZTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 5.83, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): O=C1c2ccc(OCc3cccc(-c4ccc(Cl)cc4F)c3)cc2CN1C1CCCC1
InChIKey: HAOGXXJUFZGYJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.93, ALogP 6.62, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)cc2CN1C1CCCC1
InChIKey: MMKAUFHFUMQJQI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.48, ALogP 6.99, HBA 2, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(=O)n(C4CCCC4)sc3c2)c1
InChIKey: VUMIBIDABVTRIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 459.57, ALogP 6.43, HBA 5, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)cc([N+](=O)[O-])c1
InChIKey: PZLYFIUJOKQBFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.54, ALogP 6.03, HBA 7, HBD 1, PSA 111.67, QED 0.25
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1F
InChIKey: GVYAOWRIIRTALC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.53, ALogP 6.26, HBA 5, HBD 1, PSA 68.53, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl
InChIKey: UXFVICYNSDZOSR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation activity at rat mGlu2R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 507.06, ALogP 6.78, HBA 5, HBD 0, PSA 51.54, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: PPCUNFCLHSRGJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.92, ALogP 6.27, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XSKVQIBZHKGXKX-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 501.03, ALogP 5.46, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CUQFOTQJZNKDLP-LMUOQGPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 577.12, ALogP 7.03, HBA 5, HBD 1, PSA 54.82, QED 0.27
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OC/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DWLGMXSQIHCWQW-ZMEWCLFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 603.16, ALogP 7.54, HBA 5, HBD 1, PSA 54.82, QED 0.24
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZZANZGQVTYIQHJ-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 605.18, ALogP 7.46, HBA 5, HBD 1, PSA 54.82, QED 0.21
Compound (SMILES): CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: QKDLBYSWRHMFOW-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.96, ALogP 4.68, HBA 5, HBD 1, PSA 54.82, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: YYSCTYIWGJPHIQ-OUDZLNJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 537.06, ALogP 6.25, HBA 5, HBD 1, PSA 54.82, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC/C=C/c2ccccc2)[C@H]1C5
InChIKey: SHNLAVNKNFYRDC-YKYMNFOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 563.1, ALogP 6.76, HBA 5, HBD 1, PSA 54.82, QED 0.29
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: AQMQWKFSMIRRJA-OGICNVKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 565.11, ALogP 6.68, HBA 5, HBD 1, PSA 54.82, QED 0.26
Compound (SMILES): O=C(O[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: HXFWRSDQHGMADM-VHZJUZHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 591.11, ALogP 6.67, HBA 6, HBD 1, PSA 71.89, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)O[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RDEXMUKWTMRQJX-WGKBJPKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 605.13, ALogP 6.6, HBA 6, HBD 1, PSA 71.89, QED 0.25
Compound (SMILES): O=C(CCc1ccccc1)O[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WTQCCWURXMRMMY-GBYFWFCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 619.16, ALogP 6.99, HBA 6, HBD 1, PSA 71.89, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)c2ccccc2)[C@H]1C5
InChIKey: ZCLDNSPFEQSCIU-YIAOTGBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 551.04, ALogP 5.89, HBA 6, HBD 1, PSA 71.89, QED 0.32
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)Cc2ccccc2)[C@H]1C5
InChIKey: JUNNRNPPDPOZCZ-WDJKZLNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.07, ALogP 5.82, HBA 6, HBD 1, PSA 71.89, QED 0.31
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)CCc2ccccc2)[C@H]1C5
InChIKey: IJYIYBWQZQDHRW-JJVQHPENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 579.1, ALogP 6.21, HBA 6, HBD 1, PSA 71.89, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C=C4[C@@H](C2)N(CC2CC2)CC[C@]431
InChIKey: LXRZGNKCLQFJJB-MGONOCMRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.98, ALogP 5.92, HBA 4, HBD 1, PSA 45.59, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIKey: YJAIZWWQRYKSON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.59, ALogP 5.02, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIKey: MIVZTSHUBPAZML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.59, ALogP 5.21, HBA 5, HBD 0, PSA 39.52, QED 0.37
Compound (SMILES): Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1
InChIKey: KVVCXQIQAOOKFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.56, ALogP 4.55, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): Cn1cc2c(OCC3CCN(CCc4ccccc4C(=O)O)CC3)nc3ccccc3c2c1
InChIKey: DAQIUCFPMNHHQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.55, ALogP 4.76, HBA 5, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): Cn1cc2c(OCC3CCN(CCc4ccc(C(=O)O)cc4)CC3)nc3ccccc3c2c1
InChIKey: IFTYDPUNZQSRIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at human 5HT4ER expressed in CHO cells assessed as reduction in cAMP levels
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 443.55, ALogP 4.76, HBA 5, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): Cl.Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1
InChIKey: HCLZCRVBUJUVCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.55, ALogP 4.64, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): Cl.Cn1cc2c(OCC3CCN(CCN4CCOCC4)CC3)nc3ccccc3c2c1
InChIKey: ITWQLJSVTWOWID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.55, ALogP 3.15, HBA 6, HBD 0, PSA 42.76, QED 0.63
Compound (SMILES): CC(C)n1cc2c(OCC3CCN(CCc4ccccc4)CC3)nc3ccccc3c2c1.Cl
InChIKey: QRWPABGZFBZACP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.59, ALogP 6.1, HBA 4, HBD 0, PSA 30.29, QED 0.36
Compound (SMILES): Cn1cc2c(OCC3CCN(CCc4ccccc4)CC3)nc3ccccc3c2c1
InChIKey: FJLWRVJMCXVJOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.54, ALogP 5.06, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCN1CCC(COc2nc3ccccc3c3cn(C)cc23)CC1
InChIKey: BVKKVAJCVCQCFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 4.62, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): Cn1cc2c(OCC3CCNCC3)nc3ccccc3c2c1
InChIKey: APGXDDLEPWRJKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.39, ALogP 3.1, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccccc3)CC2)c2ccccc21.Cl
InChIKey: DDDZAWPFLXVNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.56, ALogP 4.3, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c2ccccc21.Cl
InChIKey: JTJOXOZYPWCROU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.53, ALogP 4.26, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccccn3)CC2)c2ccccc21.Cl
InChIKey: PRYNGBWWKDSBAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 405.55, ALogP 3.7, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CC[N+](C)(CCc3ccccc3)CC2)c2ccccc21.[I-]
InChIKey: DSFGXLVVCKUCLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.59, ALogP 4.45, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCC3CCCCC3)CC2)c2ccccc21.Cl
InChIKey: BHIAJFATFHBQKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.61, ALogP 5.03, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCCN(C)C)CC2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: KJHSDDSYYXKLOK-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.56, ALogP 3.01, HBA 5, HBD 1, PSA 53.4, QED 0.76
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21.Cl
InChIKey: PWUGNONLYJKVEL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.57, ALogP 1.61, HBA 6, HBD 2, PSA 96.33, QED 0.68
Compound (SMILES): CNC(=O)CCN1CCC(CNC(=O)c2nn(C(C)C)c3ccccc23)CC1.Cl
InChIKey: KVZPMBRUAZYLFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.51, ALogP 2.2, HBA 5, HBD 2, PSA 79.26, QED 0.77
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(O)cc3)CC2)c2ccccc21.Cl
InChIKey: GPTMIZJLSFAVFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.56, ALogP 4.01, HBA 5, HBD 2, PSA 70.39, QED 0.61
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21.O=C(O)C(=O)O
InChIKey: NHONGKFTCAOORL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 449.56, ALogP 4.21, HBA 6, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(C(=O)O)cc3)CC2)c2ccccc21
InChIKey: IIDIAHIVYVSCHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at human 5HT4ER expressed in CHO cells assessed as reduction in cAMP levels
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 448.57, ALogP 4, HBA 5, HBD 2, PSA 87.46, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: GCPINDNUFSLXON-JGEPAZAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 735.85, ALogP 0.49, HBA 8, HBD 10, PSA 253.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: SUNFNHMHUOAJNU-JGEPAZAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 777.89, ALogP 0.21, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): NC(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: XSWHWVYBODETDD-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 731.81, ALogP -0.7, HBA 8, HBD 10, PSA 275.97, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)NC1=O.O=C(O)C(F)(F)F
InChIKey: SSBVMWAAISHVLP-UVHONZKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.83, ALogP -0.89, HBA 8, HBD 11, PSA 282.75, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.O=C(O)C(F)(F)F
InChIKey: LCSRNYLDPYYHRW-UVHONZKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced myo-[3H]inositol production by scintillation counting
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 730.83, ALogP -0.89, HBA 8, HBD 11, PSA 282.75, QED 0.06
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BDTNDASRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC(/C=C/c1ccccc1)NC(=O)Cc1ccccc1
InChIKey: GHXDMEJUWJMZGJ-WUKNDPDISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 5683 nM (pChEMBL 5.25)
Descriptors: MW 384.48, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: GATBUFYBPKIZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.51, ALogP 4.39, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)CCc2ccccc2)NC(=O)CCc2ccccc2)cc1
InChIKey: JWKFSYCFDRPJBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 457.62, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: CWBKXVQNZUWMHA-YHARCJFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.59, ALogP 5.19, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): CCCCC(NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: AEWWKNCGCGLQPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 35970 nM (pChEMBL 4.440000057220459)
Descriptors: MW 338.45, ALogP 3.22, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): CCCCCC(NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: QMHIUPMARAOPEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.48, ALogP 3.61, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)C(C)C)NC(=O)C(C)C)cc1
InChIKey: XSQCJDUSTSBDCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.48, ALogP 3.08, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1
InChIKey: UGKLCDRWUKCSAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 3553 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.53, ALogP 3.86, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CCCCC(=O)NC(NC(=O)CCCC)c1ccc(N(CC)CC)cc1
InChIKey: NXSGZPGJDDGAMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.53, ALogP 4.14, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCCCCC(=O)NC(NC(=O)CCCCC)c1ccc(N(CC)CC)cc1
InChIKey: GXPFAGIMBDKZKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.58, ALogP 4.92, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CCCCCCCC(=O)NC(NC(=O)CCCCCCC)c1ccc(N(CC)CC)cc1
InChIKey: LBECOWQHZRITHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 445.69, ALogP 6.48, HBA 3, HBD 2, PSA 61.44, QED 0.2
Compound (SMILES): CCCCCCCCCC(=O)NC(NC(=O)CCCCCCCCC)c1ccc(N(CC)CC)cc1
InChIKey: XENQYGFRJPYFJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.8, ALogP 8.05, HBA 3, HBD 2, PSA 61.44, QED 0.12
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: TUILVEAESIDKOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 441.36, ALogP 5.02, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COc1ccc(C(NC(=O)Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: NECWYJYYSPOXIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.36, ALogP 4.72, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1C(F)(F)F
InChIKey: QAWJANLNVVBENN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.33, ALogP 5.73, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: WJYJXBAVHNQGLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 495.33, ALogP 5.73, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QQIAEPMYLMUKCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.33, ALogP 4.62, HBA 4, HBD 2, PSA 101.34, QED 0.28
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RCIRGVXXOOCYOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.44, ALogP 5.44, HBA 2, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccccc1F
InChIKey: FHRFYWWRDQILBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.43, ALogP 5.58, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1
InChIKey: BKTLFSATBVNVNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.43, ALogP 5.58, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: JNVJIZGVXCXVTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.88, ALogP 6.09, HBA 2, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc(C(F)(F)F)cc2)NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: QIRRQXJBLJHNNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.46, ALogP 5.75, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): COc1ccc(C(NC(=O)Cc2ccc(C(F)(F)F)cc2)NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JSJUOCFCWAOZAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.46, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.3