lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: QBWUMDIDUYZQRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1-n1cnc(C)c1
InChIKey: IKCLWBGAOUNCME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KUOHWTCUNBPJRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)nn2C)ccc1-n1cnc(C)c1
InChIKey: LRWFOCKAIANSCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ULDVTZVRDDAQRX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 3.88, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DFWJIDMYRGARJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.42, ALogP 3.71, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KXQWLNWCPYKMGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: QBWUMDIDUYZQRG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1-n1cnc(C)c1
InChIKey: IKCLWBGAOUNCME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP 3.78, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: KUOHWTCUNBPJRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3ccc(F)cc3)nn2C)ccc1-n1cnc(C)c1
InChIKey: LRWFOCKAIANSCK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.4, ALogP 3.79, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(C)n(-c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ULDVTZVRDDAQRX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.4, ALogP 3.88, HBA 6, HBD 0, PSA 57.76, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3ccc(F)cc3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: DFWJIDMYRGARJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 377.42, ALogP 3.71, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KXQWLNWCPYKMGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1
InChIKey: SZSKTZXFLXPROO-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JPJZDOOCHAXOHX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.47, ALogP 5.39, HBA 6, HBD 0, PSA 57.76, QED 0.42
Compound (SMILES): COc1cc(-c2nc3n(n2)CCO[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: GSJRIJNVASEMGE-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.44, ALogP 4.59, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: JRESZLRLRZIQBU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 454.46, ALogP 4.79, HBA 7, HBD 0, PSA 70.65, QED 0.44
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccc(F)cc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: UMWCYYGKAVPORS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 436.5, ALogP 5.29, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccc(F)cc2)cn(CCN2CCOCC2)c1=O
InChIKey: QLYLQZDQDIQXQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.55, ALogP 3.44, HBA 5, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(/C=C/c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: UQOABWCUOKYECD-OUKQBFOZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.55, ALogP 5.66, HBA 3, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCOC(=O)/C=C/c1cc(C(=O)NC2CCCCCC2)c(=O)n(Cc2ccc(F)cc2)c1
InChIKey: OKJLMFTYQUGUGK-SDNWHVSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 440.52, ALogP 4.06, HBA 5, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): O=C(NC1CCCCCC1)c1cccnc1OCc1ccccc1
InChIKey: IGNJHYULLHKBKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.42, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC1CCC(NC(=O)c2cccnc2OCc2ccc(F)cc2)CC1
InChIKey: VEDDWTIIBHBHQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.41, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC1CCC(NC(=O)c2cccnc2OCc2ccccc2)CC1
InChIKey: MYMKPJRXDMBFHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 324.42, ALogP 3.97, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCCCOc1ncc(Br)cc1C(=O)NC1CCCCCC1
InChIKey: ZYUDBNLXUGFGEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.3, ALogP 4.48, HBA 3, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccccc2)c1=O
InChIKey: GMCGZUKFSQESFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.42, ALogP 3.35, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(Cl)cc2)c1=O
InChIKey: MKEVILUGWLNIKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 358.87, ALogP 4, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2ccc(I)cc2)c1=O
InChIKey: SAXUWUSQYUVTQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 450.32, ALogP 3.95, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(C2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FQYNEAHSOAQDHJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 490.63, ALogP 4.22, HBA 4, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: CKBMBHWCOZKZCQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 504.66, ALogP 4.47, HBA 4, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): CCCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: SJZIMCXAFBELLY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.67, ALogP 4.86, HBA 4, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): CC(C)CN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: RTTGRSJIYOWQBV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 506.67, ALogP 4.71, HBA 4, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): CC(C)(C)N1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: ZTPGDOWKOZDDDN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 506.67, ALogP 4.86, HBA 4, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: KNMVJFJLEOXSBS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 532.59, ALogP 4.62, HBA 4, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): COCCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: RMJXQSPCCIEOGP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 508.64, ALogP 3.7, HBA 5, HBD 1, PSA 82.19, QED 0.62
Compound (SMILES): CCN(CC)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: NIDPZTCZMVRANJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.74, ALogP 4.4, HBA 5, HBD 1, PSA 76.2, QED 0.5
Compound (SMILES): CC(c1ccccc1)N1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: NCLYJGNKSYQUPZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 554.72, ALogP 5.82, HBA 4, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(C2CCCCC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: JNNBEMMIPWPORE-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 532.71, ALogP 5.39, HBA 4, HBD 1, PSA 72.96, QED 0.56
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CC2CCCO2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: SPSOQAZOOCNLQY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 534.68, ALogP 4.24, HBA 5, HBD 1, PSA 82.19, QED 0.6
Compound (SMILES): CC(C)(C)CN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1
InChIKey: LELBMSDNPIHKPU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.7, ALogP 5.1, HBA 4, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(c2ccccc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: DXTREVISFPUFNU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.66, ALogP 5.26, HBA 4, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(Cc2ccc(F)cc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UTHVZNJMQCOYRT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 558.68, ALogP 5.4, HBA 4, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(Cc2cccnc2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: AEDPQOMRRIKEBB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 541.68, ALogP 4.65, HBA 5, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): O=C(CC1SC(c2ccccc2)N(CCc2ccccn2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: ORUBJGQMGRVXLS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.7, ALogP 4.7, HBA 5, HBD 1, PSA 85.85, QED 0.46
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1F
InChIKey: OABJCMQAAHAZQG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 552.72, ALogP 5.63, HBA 4, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1F
InChIKey: YSBINGQKOYLDOL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 570.71, ALogP 5.77, HBA 4, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccc(F)cc1F
InChIKey: OLTQPDBZPLWZTG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.71, ALogP 5.77, HBA 4, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1c(F)cccc1F
InChIKey: NMHPDDYLBYLANZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 570.71, ALogP 5.77, HBA 4, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1
InChIKey: AJSPOSFNOAHUJQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 618.85, ALogP 4.9, HBA 6, HBD 2, PSA 88.23, QED 0.46
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCOCC1
InChIKey: GISRISIQFGWRGA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 619.83, ALogP 5.33, HBA 6, HBD 1, PSA 85.43, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.88, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCC(O)CC1
InChIKey: QVBIUCPLNYFOFP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 633.86, ALogP 5.46, HBA 6, HBD 2, PSA 96.43, QED 0.42
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-n1ccnc1
InChIKey: PHNSNDFSSDONGG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 600.79, ALogP 5.68, HBA 6, HBD 1, PSA 90.78, QED 0.38
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-n1cccn1
InChIKey: IJVMYLQZKRDFKU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 600.79, ALogP 5.68, HBA 6, HBD 1, PSA 90.78, QED 0.38
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-c1cccnc1
InChIKey: OBBHPTYGTVMRLK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 611.81, ALogP 6.56, HBA 5, HBD 1, PSA 85.85, QED 0.33
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1-c1ccncc1
InChIKey: HCROMZSLVLUSFJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.81, ALogP 6.56, HBA 5, HBD 1, PSA 85.85, QED 0.33
Compound (SMILES): CCCCN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: WOBWACBYJMRKDB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 674.96, ALogP 6.42, HBA 6, HBD 1, PSA 79.44, QED 0.31
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCN(CCO)CC1
InChIKey: JGNOPXGYDFBQQX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 662.9, ALogP 4.61, HBA 7, HBD 2, PSA 99.67, QED 0.4
Compound (SMILES): CN1CCN(c2ccccc2[C@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-BZKUTMRRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2[C@H]2S[C@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-LXANVCGNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2[C@@H]2S[C@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-NDKRRWIDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2[C@@H]2S[C@@H](CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: ORQLPHMUPMGJPQ-DITALETJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 632.87, ALogP 5.25, HBA 6, HBD 1, PSA 79.44, QED 0.45
Compound (SMILES): CN1CCN(c2ccccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: BVBKKSBNHAKHEX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 646.9, ALogP 5.29, HBA 6, HBD 1, PSA 79.44, QED 0.44
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCNCC1
InChIKey: PNVDQUIIGWMJEX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 632.88, ALogP 4.95, HBA 6, HBD 2, PSA 88.23, QED 0.45
Compound (SMILES): CN1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: JCRAXGYBNYHQTK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CN1CCN(c2cc(F)ccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: JQVJIZRMTCKEHP-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(F)cc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: URWOBHXKJKTXDM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CN1CCN(c2cccc(F)c2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: HRPFCELYJVARIK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 664.89, ALogP 5.43, HBA 6, HBD 1, PSA 79.44, QED 0.43
Compound (SMILES): CCN1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: SKOJQVCTPDDCCR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 678.92, ALogP 5.82, HBA 6, HBD 1, PSA 79.44, QED 0.38
Compound (SMILES): CC(C)N1CCN(c2c(F)cccc2C2SC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIKey: AVNPYHOCFYSARF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 692.95, ALogP 6.21, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1N1CCN(C(C)(C)C)CC1
InChIKey: CWVIRPPISINNPT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 706.97, ALogP 6.6, HBA 6, HBD 1, PSA 79.44, QED 0.35
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIKey: SMYVEFMVXNJHAL-MYJYVMOBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged human recombinant IKKbeta phosphorylation expressed in baculovirus infected insect Sf9 cells after 1 hr by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 684.96, ALogP 9.99, HBA 5, HBD 1, PSA 89.9, QED 0.18
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIKey: HYMYJKWKCHLWHN-VVDAQURXSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged human recombinant IKKbeta phosphorylation expressed in baculovirus infected insect Sf9 cells after 1 hr by luminescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 684.96, ALogP 9.99, HBA 5, HBD 1, PSA 89.9, QED 0.18
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: MOSIJYALUGKDKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 361.83, ALogP 4.81, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1F)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: ADRLYNCWOAOXPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 345.38, ALogP 4.3, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: OSGCZBSBEOQWOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 395.38, ALogP 5.18, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: CEWVABUVRQMIND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 361.83, ALogP 4.81, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: AIFHFYUGIKYJLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.39, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1F)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: KHDOVXNOBASBKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 346.37, ALogP 3.69, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2Cl)nc2c(-c3ccccc3)cccc21
InChIKey: VUYGWOYLRBYPBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CCn1c(C(=O)NCc2cccc(Cl)c2)nc2c(-c3ccccc3)cccc21
InChIKey: XZXZGCFBSYLNCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2F)nc2c(-c3ccccc3)cccc21
InChIKey: VAPZIQDPWFCPGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.43, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CCn1c(C(=O)NCc2ccc(C#N)cc2)nc2c(-c3ccccc3)cccc21
InChIKey: BQKOUFSWNAVYGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.45, ALogP 4.52, HBA 4, HBD 1, PSA 70.71, QED 0.55
Compound (SMILES): CCn1c(C(=O)NCc2cncnc2)nc2c(-c3ccccc3)cccc21
InChIKey: BYCRVQPVYCMIPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.42, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: NEUITGIOLHCFLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 371.48, ALogP 4.93, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): O=C(NCC(O)CO)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: UPRVSARQEYFBEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 311.34, ALogP 1.31, HBA 4, HBD 4, PSA 98.24, QED 0.57
Compound (SMILES): CC(C)(C)CNC(=O)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: HXLLYBHKLYVSHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.4, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(NCC1(CO)CCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: SQCINBHTKQDVOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.43, ALogP 3.51, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: PNFMPRQJWUBQQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.46, ALogP 3.9, HBA 3, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): O=C(NC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2[nH]1
InChIKey: SKJFRPOEZSVSCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.43, ALogP 3.65, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCn1c(C(=O)NCC(C)(C)C)nc2c(-c3ccccc3)cccc21
InChIKey: XWPZSGIMVXVXID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 335.45, ALogP 4.5, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCn1c(C(=O)NCC2(CO)CCCC2)nc2c(-c3ccccc3)cccc21
InChIKey: NLCGCOGDJHLNFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.49, ALogP 4.01, HBA 4, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F
InChIKey: WSLLFUZFPYVTFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation after 1 hr
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 445.49, ALogP 4.94, HBA 4, HBD 2, PSA 67.15, QED 0.56