lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: NBSYYLNUNTVGPG-WCDBERHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 739.71, ALogP 1.58, HBA 17, HBD 7, PSA 277.84, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=S)Nc5ccc(C6c7ccc(O)cc7OC7=CC(=O)C=CC76)c(C(=O)O)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QXTYOWVSGPRAFP-JOVQWEDASA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Bos taurus
UniProt: E1BKU0
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in bovine striatal membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 933.02, ALogP 2.42, HBA 16, HBD 10, PSA 297.43, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: NVXYFOZDDNUFQP-AGGZIRAGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to adenosine A3 receptor in rat testicular membranes
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 594.74, ALogP 3.13, HBA 10, HBD 3, PSA 143.37, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: HGGBYEHYTYZPQS-SSFWPFINSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to adenosine A3 receptor in rat testicular membranes
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 608.77, ALogP 3.52, HBA 10, HBD 3, PSA 143.37, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: KNRSFVWCPNVINE-GMQMBVSESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to adenosine A3 receptor in rat testicular membranes
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 636.82, ALogP 4.3, HBA 10, HBD 3, PSA 143.37, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: SZFIADCESWNCDQ-PASRKNOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 664.88, ALogP 5.08, HBA 10, HBD 3, PSA 143.37, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: HTHMELJUQYDPKF-PPMKIKMNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to adenosine A3 receptor in rat testicular membranes
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 692.93, ALogP 5.86, HBA 10, HBD 3, PSA 143.37, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](C)[C@@H]1C
InChIKey: VNOHZWHFMFBFDA-CHKQUVACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to adenosine A3 receptor in rat testicular membranes
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 720.98, ALogP 6.64, HBA 10, HBD 3, PSA 143.37, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZLDNVKPYYZKOK-BSYZOHBLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 753.93, ALogP 2.43, HBA 13, HBD 6, PSA 212.93, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AYDQZOJLBAJBEG-XYIJYTLJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by scintillation counting analysis
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 710.9, ALogP 3.7, HBA 12, HBD 5, PSA 183.83, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AGHBSDMIMVOTOO-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 514.46, ALogP -0.45, HBA 15, HBD 5, PSA 228.51, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUIHHSFSJCVDHT-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 542.51, ALogP 0.33, HBA 15, HBD 5, PSA 228.51, QED 0.1
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JEXFNNUDLKOIMC-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 570.57, ALogP 1.11, HBA 15, HBD 5, PSA 228.51, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAZHRVUTEATTIV-IMIIHFCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 598.62, ALogP 1.89, HBA 15, HBD 5, PSA 228.51, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZRVXKIGWMZOKNP-NLJXWPIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 626.67, ALogP 2.67, HBA 15, HBD 5, PSA 228.51, QED 0.06
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2cscc2c(=O)n1C
InChIKey: VXJYZPVXERRIPN-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of ATPase activity of CENP-E motor domain (unknown origin) by high throughput screening assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 542.48, ALogP 6.72, HBA 4, HBD 0, PSA 42.31, QED 0.27
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2cscc2c(=O)n1C
InChIKey: IGZKHHOXFSBWRT-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of ATPase activity of CENP-E motor domain (unknown origin) by high throughput screening assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.37, ALogP 5.99, HBA 4, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2cscc2c(=O)n1CCO
InChIKey: VTCORKXNZJLJSR-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 505.4, ALogP 5.44, HBA 5, HBD 1, PSA 62.54, QED 0.38
Compound (SMILES): CN(C)CCn1c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(-c2ccc(F)cc2)c2cscc2c1=O
InChIKey: RDXAZCCVZGDXAE-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.47, ALogP 6.01, HBA 5, HBD 0, PSA 45.55, QED 0.29
Compound (SMILES): CN(C)CCCn1c(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(-c2ccc(F)cc2)c2cscc2c1=O
InChIKey: AAZICRXDUWYMRN-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.5, ALogP 6.4, HBA 5, HBD 0, PSA 45.55, QED 0.26
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2cscc2c(=O)n1C
InChIKey: MYQLEVJUCWDMNT-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.47, ALogP 5.92, HBA 5, HBD 0, PSA 45.55, QED 0.3
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2n1C
InChIKey: ATVQAQMGOFUZJY-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 498.43, ALogP 6.5, HBA 3, HBD 0, PSA 28.48, QED 0.29
Compound (SMILES): Cc1c(C(=O)N(CCN(C)C)Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c2ccccc12
InChIKey: NMJHGHRZJKQANU-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 498.43, ALogP 6.59, HBA 3, HBD 0, PSA 28.48, QED 0.29
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2sccc2n1-c1ccc(F)cc1
InChIKey: MBFYHHOPZPKRMH-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.43, ALogP 6.34, HBA 4, HBD 0, PSA 28.48, QED 0.3
Compound (SMILES): Cc1csc2cc(C(=O)N(CCN(C)C)Cc3ccc(Cl)c(Cl)c3)n(-c3ccc(F)cc3)c12
InChIKey: RIJBMUMGXUEGRW-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.46, ALogP 6.65, HBA 4, HBD 0, PSA 28.48, QED 0.28
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(Br)c2n1-c1ccc(F)cc1
InChIKey: LLZQBQNEWUCTIB-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 569.33, ALogP 7.1, HBA 4, HBD 0, PSA 28.48, QED 0.24
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(Cl)c2n1-c1ccc(F)cc1
InChIKey: NNTPSCNDUJZDFV-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.88, ALogP 7, HBA 4, HBD 0, PSA 28.48, QED 0.26
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(C(F)(F)F)c2n1-c1ccc(F)cc1
InChIKey: NAUIRPNTTXLCCK-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 558.43, ALogP 7.36, HBA 4, HBD 0, PSA 28.48, QED 0.22
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(C#N)c2n1-c1ccc(F)cc1
InChIKey: CXEJZOYRMBZLTR-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 515.44, ALogP 6.21, HBA 5, HBD 0, PSA 52.27, QED 0.29
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nc2cccc(Br)n2c1-c1ccc(F)cc1
InChIKey: ZATPRXWLTXOXAQ-UHFFFAOYSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human ATPase activity of CENP-E motor domain assessed as ADP production after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.29, ALogP 6.41, HBA 4, HBD 0, PSA 40.85, QED 0.24
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@H](O)c1ccccc12
InChIKey: QKKILULFJWHMHC-RPWUZVMVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS-R1a (unknown origin)
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.61, ALogP 2.93, HBA 4, HBD 4, PSA 111.45, QED 0.46
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at human 5HT1A receptor expressed in CHO cells assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Partial agonist activity at human 5HT1A receptor expressed in CHO cells assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: BMQBTHWVNBJSPS-NQLNTKRDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 60 mins before substrate addition by fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 399.62, ALogP 7.12, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccnc1
InChIKey: ZAHBDLONEIBKSF-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.6, ALogP 6.74, HBA 2, HBD 1, PSA 41.99, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(Cl)nc1
InChIKey: JIAIJNCBLCMFJI-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.04, ALogP 7.39, HBA 2, HBD 1, PSA 41.99, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccnc1
InChIKey: MLYVBAFDBYQXMS-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.58, ALogP 6.51, HBA 2, HBD 1, PSA 41.99, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCNC(=O)OCc1cccnc1
InChIKey: OQYCMOCYWBHSFE-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of human recombinant FAAH using N-arachidonyl-7-amino-4-methylcoumarin as substrate preincubated for 20 mins before substrate addition by fluorescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.6, ALogP 6.96, HBA 3, HBD 1, PSA 51.22, QED 0.23
Compound (SMILES): O=C(c1ccccc1)c1ccn(-c2cnn(O)c2)c1
InChIKey: LKQPKNURDGZJFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 10788 nM (pChEMBL 4.96999979019165)
Descriptors: MW 253.26, ALogP 2.14, HBA 5, HBD 1, PSA 60.05, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2ccn(-c3cnn(O)c3)c2)cc1
InChIKey: WFVQOYQVHDYDDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 10782 nM (pChEMBL 4.96999979019165)
Descriptors: MW 283.29, ALogP 2.15, HBA 6, HBD 1, PSA 69.28, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1ccn(-c2cnn(O)c2)c1
InChIKey: NFYILIDLVAQPNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 62063 nM (pChEMBL 4.210000038146973)
Descriptors: MW 329.36, ALogP 3.81, HBA 5, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1cccn1-c1cnn(O)c1
InChIKey: HCSVAUFBMGWAEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 253.26, ALogP 2.14, HBA 5, HBD 1, PSA 60.05, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2cccn2-c2cnn(O)c2)cc1
InChIKey: VYNLJRDBKHRAEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 2.15, HBA 6, HBD 1, PSA 69.28, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cccn1-c1cnn(O)c1
InChIKey: NMBGJSKDLRUJKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.81, HBA 5, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2cccn2CC(=O)O)cc1
InChIKey: BFWMHHBFLDTUTP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 1.81, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BHGADYQNGVDASH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 59.3, QED 0.73
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UWHAGMKWIVBNCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.45, ALogP 5.71, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): C=CS/C(=C\C)c1ccc2n1[B-](F)(F)[N+]1=C(/C=C/c3ccc(OCC(=O)NCCCCCC(=O)NCCOCCOCCNc4ncnc5c4ncn5[C@@H]4O[C@H](C(=O)NCC)[C@@H](O)[C@H]4O)cc3)C=CC1=C2
InChIKey: RFMHSNJPFUJQKY-GXQNMEQRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1000.94
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HOSVFPNCDYNYJQ-XWMTWEDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response by SPAP reporter gene assay in presence of forskolin
Measurement: Kd = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 783.63
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YJBAYXSDBZXYFO-HDNARQLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis relative to control
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 797.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVRUTRKAZDDIER-QMHNBFRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response by SPAP reporter gene assay in presence of forskolin
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 811.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCVCRIWMUXLXDM-SDHVWJJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gi-mediated inhibition of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 867.79
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HAICCPUFDLWAMK-RJRPRDJMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gi-mediated inhibition of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 909.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCOCCOCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RWBVODUGENEOTJ-CFOGERSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response by SPAP reporter gene assay in presence of forskolin
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 871.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IIGPKPDSFCSYHC-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cells coexpressing cAMP response element assessed as inhibition of agonist-induced response after 1 hr by SPAP reporter gene assay in presence of forskolin
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 653.5
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
InChIKey: FTVIMBKQMLFHHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 821.91, ALogP 3.86, HBA 11, HBD 6, PSA 211.23, QED 0.1
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=O)NCC(=O)NCC(=O)NCC(=S)c4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
InChIKey: HDSSAWNNGHWUGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]ADAC from adenosine A1 receptor in bovine cerebral cortical membranes after 120 mins
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 978.05, ALogP 1.83, HBA 14, HBD 8, PSA 286.5, QED 0.05
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: KISAJDBDJSTRDP-LFIBNONCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 973.91
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCNS(=O)(=O)c4ccc(C5=c6cc7c8c(c6Oc6c5cc5c9c6CCCN9CCC5)CCC[N+]=8CCC7)c(S(=O)(=O)[O-])c4)cc3)nc2n(CCC)c1=O
InChIKey: UKBXLXDXIRPALH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1130.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCN(C)c4ccc5nc6ccc(N(CC)CCCS(=O)(=O)[O-])cc6[o+]c5c4)cc3)nc2n(CCC)c1=O
InChIKey: BYNHGNMQBXFTGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 857.99, ALogP 3.85, HBA 14, HBD 3, PSA 227.98, QED 0.04
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)nc2n(CCC)c1=O
InChIKey: PYWIDPDXDLDAPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 661.79, ALogP 3.07, HBA 10, HBD 3, PSA 160.42, QED 0.15
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)nc2n(CCC)c1=O
InChIKey: MCWZNVZBGFAJDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 803, ALogP 4.52, HBA 11, HBD 4, PSA 189.52, QED 0.07
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCCCCNC(=O)CCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)cc3)nc2n(CCC)c1=O
InChIKey: DSFREICHTLXJQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 888.1, ALogP 4.42, HBA 12, HBD 5, PSA 218.62, QED 0.05
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCCC(=O)Nc5nc6ccc(Cl)cc6c6nc(-c7ccco7)nn56)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: OWAPJDQJQMNRHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins
Measurement: Kd = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1038.48
Compound (SMILES): Cn1cc2c(nc(NNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XPLLPUWZQGCFTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 661.66, ALogP 4.15, HBA 13, HBD 5, PSA 193.96, QED 0.13
Compound (SMILES): Cn1cc2c(nc(NCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SAJUEXZOKWRIGI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 703.74, ALogP 4.63, HBA 13, HBD 5, PSA 193.96, QED 0.1
Compound (SMILES): Cn1cc2c(nc(NCCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: INPOPWSUUIWRAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 717.77, ALogP 5.02, HBA 13, HBD 5, PSA 193.96, QED 0.09
Compound (SMILES): Cn1cc2c(nc(NCCCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZSATUYYTGUYBSM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 731.8, ALogP 5.41, HBA 13, HBD 5, PSA 193.96, QED 0.08
Compound (SMILES): Cn1cc2c(nc(NCCOCCOCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: AODLVQBBUNLHNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 777.82, ALogP 4.27, HBA 15, HBD 5, PSA 212.42, QED 0.08
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCCOCCOCCCNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UWDNRWBSGLJLRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 908.01, ALogP 5.47, HBA 17, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cc1ccc(OCCN(CCc2ccc3c(c2)OCO3)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: BOEDISARXAMAME-PKNBQFBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.52, ALogP 3.96, HBA 7, HBD 2, PSA 93.4, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)Cc2ccccc2)o1)NO
InChIKey: JMUCKMQNRPOAEH-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 316.36, ALogP 1.79, HBA 5, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCOc2ccccc2)Cc2ccccc2)o1)NO
InChIKey: AHOKJVSRTOKVNK-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 392.46, ALogP 3.88, HBA 5, HBD 2, PSA 74.94, QED 0.31
Compound (SMILES): Cc1ccc(OCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: IRSNSJQXWLNPKS-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 406.48, ALogP 4.19, HBA 5, HBD 2, PSA 74.94, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCCOc2ccccc2)Cc2ccccc2)o1)NO
InChIKey: PSAHVPHAZLQMKM-CCEZHUSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.48, ALogP 4.27, HBA 5, HBD 2, PSA 74.94, QED 0.22
Compound (SMILES): Cc1ccc(OCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: CWLTZVKCBLVQKJ-CCEZHUSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.51, ALogP 4.58, HBA 5, HBD 2, PSA 74.94, QED 0.21
Compound (SMILES): Cc1ccc(OCCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: CVXPSEOAGUXFLC-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.54, ALogP 4.97, HBA 5, HBD 2, PSA 74.94, QED 0.18
Compound (SMILES): CCN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: MGVYDSMTJALJHR-CCEZHUSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.46, ALogP 4.49, HBA 4, HBD 2, PSA 65.71, QED 0.35
Compound (SMILES): Cc1ccc(OCCN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1
InChIKey: HBOMAKTUMCGYJX-ISLYRVAYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 482.58, ALogP 5.85, HBA 5, HBD 2, PSA 74.94, QED 0.16
Compound (SMILES): CCN(CCc1ccc2c(c1)OCO2)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: WRFOGRFEKBCHAS-SOFGYWHQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.39, ALogP 2.59, HBA 6, HBD 2, PSA 84.17, QED 0.43
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: YSHAULCJPNNZNY-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.36, ALogP 2.82, HBA 4, HBD 2, PSA 65.71, QED 0.47
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: ZGVKFIQBGUKMJO-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.39, ALogP 3.21, HBA 4, HBD 2, PSA 65.71, QED 0.45
Compound (SMILES): CC(C)N(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: CMYOLJZJCKUTKL-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 314.39, ALogP 3.21, HBA 4, HBD 2, PSA 65.71, QED 0.47
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: NHJCCTCRMXGKKA-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.41, ALogP 3.6, HBA 4, HBD 2, PSA 65.71, QED 0.42
Compound (SMILES): CC(C)CN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
InChIKey: TXXJOSOSWRZWOL-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using p53 residues 379-382 (RHKKAc) as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.41, ALogP 3.46, HBA 4, HBD 2, PSA 65.71, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PGVYYBSQFLRZBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.48, ALogP 6.1, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZHMCQVZWRQFYBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.53, ALogP 6.88, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UGECCFHLBYCRAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.47, ALogP 6.32, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: DRWKHMNWAJNMAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.92, ALogP 6.83, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WBZASHDWKYZRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at human PPARdelta assessed as effect on TIPP-703-induced activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.5, ALogP 6.49, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: ZZKWKVIYOASMCL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 307.78, ALogP 2.96, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(NCCCOc1ccccc1)OCCCc1c[nH]cn1
InChIKey: WZUATPVPGCCNQR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 2.54, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): O=C(NCCCCOc1ccccc1)OCCCc1c[nH]cn1
InChIKey: KFZUMQYKIMGXGS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.93, HBA 4, HBD 2, PSA 76.24, QED 0.66
Compound (SMILES): O=C(NCCOc1ccccc1Cl)OCCCc1c[nH]cn1
InChIKey: MTCUDJGTLHSVNC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Gai2 and Gb1c2 subunit
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 323.78, ALogP 2.8, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1
InChIKey: OXSFCPCDXHDPHW-FPOVZHCZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.54, ALogP 4.44, HBA 6, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccccn3)[C@@H]2C)c1
InChIKey: YMUFJVXLZBNCCA-ROUUACIJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.48, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
InChIKey: HXHOBPVRRPCTLG-SETSBSEESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.65, ALogP 5.13, HBA 6, HBD 1, PSA 69.26, QED 0.4
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC2CNC(=O)c2cccc3c2OCCN3C)c1
InChIKey: CMCZEHNAHKHERX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.6, ALogP 3.9, HBA 6, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC2CNC(=O)c2c(N)nc3sccn23)c1
InChIKey: UZUQXKOMVONDDL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.59, ALogP 3.36, HBA 8, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccccc1
InChIKey: HPRJTNHXGPDFEF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.57, ALogP 4.42, HBA 4, HBD 0, PSA 58.86, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccc(F)cc1
InChIKey: WRCXZPLRTFNYDG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.56, ALogP 4.56, HBA 4, HBD 0, PSA 58.86, QED 0.4
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)Cc1nc(S(=O)(=O)Cc2ccccc2)c2ccccn12
InChIKey: AIXNJBWVNGPEMF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 451.52, ALogP 3.65, HBA 5, HBD 0, PSA 71.75, QED 0.43
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21
InChIKey: SORPQMVENVZYPF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.53, ALogP 4.55, HBA 4, HBD 0, PSA 59.38, QED 0.4
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21)NCc1ccc(F)cc1
InChIKey: DLNVQPWSOFIKGL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.5, ALogP 4.21, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIKey: KSFBEAHCDPLOFA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin receptor 2 expressed in CHO cells assessed as inhibition of orexin-A-induced calcium flux by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.55, ALogP 4.27, HBA 4, HBD 0, PSA 59.38, QED 0.44