lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC(C2)C1
InChIKey: AFIZEQKQIKDZQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC(C2)C1
InChIKey: UBBGAHHMACAFKM-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC(C2)C1
InChIKey: WYTGRFGLIURWGC-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC(C2)C1
InChIKey: NEWJHZNVOKNDPN-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC(C2)C1
InChIKey: YLTFIHQASWBABS-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC(C2)C1
InChIKey: MTYYINDDZCLHDE-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: VTZZSDWXGJOEAU-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC(C3)C2)c1
InChIKey: MVICTLGKGURDRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FUTCURITYYGPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: ORHMDEPRGDBBCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FDNXWEUROWLDDO-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccc(Cl)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: XLPXWVVFGRJJCY-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
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: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
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: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
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 5HT4E receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 5HT4E receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
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: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
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: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
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: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
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: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
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: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
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: Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
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: Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
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: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.45, ALogP 4.08, HBA 3, HBD 3, PSA 81.67, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIKey: RBQZSTHTHNKFHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Agonist activity at rat mGlu7R 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): COc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIKey: BUZSAAKSFZMGDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Agonist activity at rat mGlu7R 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(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: PPCUNFCLHSRGJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6R 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
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: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 5.33 nM (pChEMBL 8.270000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
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: 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 = 1.82 nM (pChEMBL 8.739999771118164)
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: 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 = 379 nM (pChEMBL 6.420000076293945)
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: 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 = 301 nM (pChEMBL 6.519999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
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: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 112 nM (pChEMBL 6.949999809265137)
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: 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 = 87 nM (pChEMBL 7.059999942779541)
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: 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 = 48 nM (pChEMBL 7.320000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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: 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 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 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 = 199.53 nM (pChEMBL 6.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9960 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 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 = 125.89 nM (pChEMBL 6.900000095367432)
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 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 = 1.995 nM (pChEMBL 8.699999809265137)
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 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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.49, ALogP 4.62, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccccc3)CC2)c2ccccc21.Cl
InChIKey: DDDZAWPFLXVNGK-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 = 0.07943 nM (pChEMBL 10.100000381469727)
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 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 = 0.631 nM (pChEMBL 9.199999809265137)
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 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 = 0.1 nM (pChEMBL 10)
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 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 = 31.62 nM (pChEMBL 7.5)
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 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 = 0.1585 nM (pChEMBL 9.800000190734863)
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 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 = 0.7943 nM (pChEMBL 9.100000381469727)
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: 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 421.57, ALogP 1.61, HBA 6, HBD 2, PSA 96.33, QED 0.68
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(O)cc3)CC2)c2ccccc21.Cl
InChIKey: GPTMIZJLSFAVFX-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 = 0.2512 nM (pChEMBL 9.600000381469727)
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 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 = 1.259 nM (pChEMBL 8.899999618530273)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 = 14791.08 nM (pChEMBL 4.829999923706055)
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 = 676.08 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 = 2884.03 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: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 75.55 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
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 = 35969.96 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 = 18199.98 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.48, ALogP 3.61, HBA 2, HBD 2, PSA 58.2, QED 0.51
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: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 13.42 nM (pChEMBL 7.869999885559082)
Descriptors: MW 389.58, ALogP 4.92, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)NC(Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: IPULHDXWPUAVBP-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 372.47, ALogP 3.27, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)NC(CCc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MDVGMAPEPUWGRF-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 = 9318.99 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.5, ALogP 3.66, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CCCN(CCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: ACLRMEGZKLFCJJ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.62, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N2CCCC2)cc1
InChIKey: DCQCBJYZWOJKND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 17.08 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.55, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1F
InChIKey: RCLGPFNCFGXRAT-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 = 10850.01 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.32, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: ATLRMJMTXFCOHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.47, ALogP 3.71, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: MUMXUOKYRYERGA-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 = 11779.99 nM (pChEMBL 4.929999828338623)
Descriptors: MW 426.44, ALogP 4.42, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): Nc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: VRJVCLURGZIYEZ-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 = 12550.01 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.46, ALogP 2.99, HBA 3, HBD 3, PSA 84.22, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1
InChIKey: BLMSVQVXIBYJRI-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 = 9929.99 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1F
InChIKey: IXQAIJCQRUTMJR-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 = 35330.03 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.43, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1cccc(F)c1
InChIKey: GPUUWLCYUWBGED-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 = 12670.01 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.43, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(F)cc1
InChIKey: NWECLCOMCMJAPG-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 = 10899.99 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.43, ALogP 3.54, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: XZLHEBHGANHBEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as increase in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 159.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.51, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCN(CCN)CC5)C4)c4ncnc(N)c34)c2)cc1
InChIKey: KFLRDJSBPGBGOL-JLRXKOEZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before anti-CD3 antibody challenge by Western blotting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 650.83, ALogP 3.75, HBA 10, HBD 3, PSA 151.53, QED 0.22
Compound (SMILES): C#CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: MMTIMKJVYCMIOF-HSZRJFAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.6, ALogP 4.25, HBA 7, HBD 2, PSA 119.03, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnc32)C1
InChIKey: ZDTBVPXHUPZUQP-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 481.56, ALogP 3.36, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccccc4)c3)c3c(N)ncnc32)C1
InChIKey: WCJJYNNSTKKWED-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.55, ALogP 3.19, HBA 7, HBD 2, PSA 119.03, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: AGCOTLUKGDXIHE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 495.59, ALogP 3.66, HBA 7, HBD 2, PSA 119.03, QED 0.39
Compound (SMILES): CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: VCAGNTXJCNPFRW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.58, ALogP 3.5, HBA 7, HBD 2, PSA 119.03, QED 0.45
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: SCGQWPKEVZPZBW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.6, ALogP 4.63, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1
InChIKey: RMAUIYTVKFMOGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 5 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.64, ALogP 4.97, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1
InChIKey: ZPWFREDSHPFKDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.63, ALogP 4.81, HBA 7, HBD 2, PSA 119.03, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: YUUSSURKIYQFOE-XMMPIXPASA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Covalent inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.66, ALogP 4.49, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: GLJLGEAWRQBSGD-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in presence of 50 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.61, ALogP 4.8, HBA 7, HBD 2, PSA 119.03, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1
InChIKey: CGJVMKJGKFEHTL-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in presence of 50 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.64, ALogP 5.11, HBA 7, HBD 2, PSA 119.03, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(C(C)(C)C)cc4)c3)c3c(N)ncnc32)C1
InChIKey: SJJNZHHGZMUFIM-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in presence of 50 uM ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 537.67, ALogP 4.65, HBA 7, HBD 2, PSA 119.03, QED 0.35