lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: ANAJQFYWUVCQJM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 529.64, ALogP 6.03, HBA 6, HBD 0, PSA 71.45, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1OC
InChIKey: HRJNJKNVEWPGKP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 545.64, ALogP 5.65, HBA 7, HBD 0, PSA 80.68, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)ncc2-c2ccc(O)c(O)c2)cc1
InChIKey: OJFKZNKIUPBQDL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 517.59, ALogP 5.04, HBA 7, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: CLJJMLRNWZVICC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 543.63, ALogP 5.4, HBA 7, HBD 0, PSA 80.68, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2)cc1
InChIKey: UJZAJTXQIOVNRF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 501.59, ALogP 5.33, HBA 6, HBD 0, PSA 71.45, QED 0.32
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2C)cc1
InChIKey: YTNKGNXEPXRJPM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(C)c2)cc1
InChIKey: TWPLJGWFZZHPDT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2Cl)cc1
InChIKey: QJGQLRDRFFWEEH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 536.04, ALogP 5.98, HBA 6, HBD 0, PSA 71.45, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)cc1
InChIKey: KELQGFLXZIMADF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.58, ALogP 5.47, HBA 6, HBD 0, PSA 71.45, QED 0.31
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
InChIKey: CUESOMOCKVRNIW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.6, ALogP 5.95, HBA 6, HBD 1, PSA 49.5, QED 0.54
Compound (SMILES): Cl.O=C(O)CCCc1c[nH]cn1
InChIKey: IHQVGAVYQISKSQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 154.17, ALogP 0.82, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)CCCn1ccnc1
InChIKey: ZCWMZLARYIDEEZ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.17, ALogP 0.75, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: HWEFEZJVFIOBJA-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.37, ALogP 3.85, HBA 5, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(CCC(F)(F)F)N1CC[C@@H](c2nc(-c3cccs3)no2)C1
InChIKey: RQBFWGXMSPJGPK-SECBINFHSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.35, ALogP 3.46, HBA 5, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1)C2
InChIKey: WYLPBGBKQSYZQQ-KAOXLYBCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.99, ALogP 3.35, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: FHZXAQIIKYSFPE-MDPIYQRISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.85, ALogP 4.32, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1)C2
InChIKey: VABBLJRSRLVEEW-KAOXLYBCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 474.43, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(F)cc1)C2
InChIKey: NCALBOPMMTWYGT-KAOXLYBCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.98, ALogP 3.49, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): Cc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: WGGRQKQCSWWROA-UEQSERJNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.01, ALogP 3.66, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIKey: HQFLWOURXMVMMC-JTOYRKQZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 470.01, ALogP 3.36, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C(C)(C)c1ccc(Cl)cc1)C2
InChIKey: YSQWQPAAOQGODI-UEQSERJNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 502.49, ALogP 4.74, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c3ccc(Cl)cc3)CC1)C2
InChIKey: YHMAMSIULQZZNV-UEQSERJNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 500.47, ALogP 4.49, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2F)cc1
InChIKey: GHQWRKHHJNJDIS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.58, ALogP 5.47, HBA 6, HBD 0, PSA 71.45, QED 0.31
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: IJGBIFLPHHTYMD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 533.61, ALogP 5.78, HBA 6, HBD 0, PSA 71.45, QED 0.29
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: VUUCXUUURNKIIG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.63, ALogP 6.24, HBA 5, HBD 0, PSA 58.56, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: QQABGLMTWZDASC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ncccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: XGBOFEKFBXIRSX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccoc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: NQRYUXSBLAYYRQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 504.59, ALogP 5.84, HBA 6, HBD 0, PSA 71.7, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5cc[nH]c5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: WSSGHIDBYUEYFZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.61, ALogP 5.57, HBA 5, HBD 1, PSA 74.35, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccccc2cc1N1CCN(C(=O)c2ncc(-c3ccc(OC)cc3)c(-c3ccc(C)cc3)n2)CC1
InChIKey: ZMZNSMSKTFUXDY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 572.67, ALogP 6.03, HBA 7, HBD 0, PSA 84.86, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: RGRSPCCFTMZQAL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 558.64, ALogP 5.94, HBA 6, HBD 1, PSA 95.86, QED 0.28
Compound (SMILES): COC(=O)c1cc(N2CCN(C(=O)c3ncc(-c4ccc(OC)cc4)c(-c4ccc(C)cc4)n3)CC2)cc2ccccc12
InChIKey: PONUVWVWQZXJIX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 572.67, ALogP 6.03, HBA 7, HBD 0, PSA 84.86, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: JSEMFKSLBFOVOB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.64, ALogP 5.94, HBA 6, HBD 1, PSA 95.86, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): O=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: OEZAPPGGKZESBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing activity expressed in Escherichia coli after 60 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis in presence of cofactor manganese
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.77, ALogP 2.48, HBA 5, HBD 1, PSA 79.61, QED 0.82
Compound (SMILES): NCc1nc2ccccc2s1
InChIKey: VLBUERZRFSORRZ-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 363000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 164.23, ALogP 1.75, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): NCc1cc2ccccc2s1
InChIKey: WKYFWFHTABURGB-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 163.24, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): Cc1cccc(Nc2ccc(-c3ccc(N4CCNCC4)nc3)cc2)n1
InChIKey: NVWQTSFYXZCHPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.45, ALogP 3.61, HBA 5, HBD 2, PSA 53.08, QED 0.76
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in notch signaling by fetal thymus organ culture assay
Measurement: IC50 = 19.15 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC3CCCC3)n2)C1
InChIKey: UGJJQVQFBJRCAA-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 3, PSA 79.1, QED 0.77
Compound (SMILES): CN1CCN(c2cc(N)nc(N3CCCC3)c2)CC1
InChIKey: RNWGMHYKGNBPDW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.37, ALogP 1.02, HBA 5, HBD 1, PSA 48.63, QED 0.86
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1
InChIKey: SGPLDGDCOVIGGN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 249.36, ALogP 1.28, HBA 5, HBD 3, PSA 66.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCC(C)C)c2)C1
InChIKey: PICSWVJBZNFKQI-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 263.39, ALogP 1.53, HBA 5, HBD 3, PSA 66.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(N3CCCC3)c2)C1
InChIKey: KQALDOIDJJPUHL-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.37, ALogP 1.06, HBA 5, HBD 2, PSA 57.42, QED 0.85
Compound (SMILES): CN[C@@H]1CCN(c2cc(NC(C)C)nc(N)n2)C1
InChIKey: XOJGZLKPRQBGOK-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 250.35, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC(C)C)nc(N)n2)C1
InChIKey: WCCSMIHUOXEBSQ-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(NC3CCCC3)nc(N)n2)C1
InChIKey: KETALUMMYOPNQP-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 276.39, ALogP 1.21, HBA 6, HBD 3, PSA 79.1, QED 0.77
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)n2)C1
InChIKey: UWCHDBZRYBZKIZ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 250.35, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(N)nc(NCC(C)C)n2)C1
InChIKey: GCRPPSFRMMXKJN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 264.38, ALogP 0.92, HBA 6, HBD 3, PSA 79.1, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2cc(N3CCCC3)nc(N)n2)C1
InChIKey: LHEZCRHIKJOQOE-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 262.36, ALogP 0.46, HBA 6, HBD 2, PSA 70.31, QED 0.82
Compound (SMILES): CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: LJUOJSBZZTZROX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 264.38, ALogP 0.88, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)nc(C#N)n1
InChIKey: CQVIOYGVYWJQDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.91, ALogP 3.23, HBA 7, HBD 0, PSA 81.83, QED 0.79
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)nc1
InChIKey: XYIOHXCUULYVIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.5, ALogP 2.89, HBA 7, HBD 0, PSA 81.83, QED 0.81
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4cc(C#N)nc(C)n4)CC3)CC2)cn1
InChIKey: GOVGOKPXNWGDER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 377.5, ALogP 2.89, HBA 7, HBD 0, PSA 81.83, QED 0.81
Compound (SMILES): Cc1cnc(N2CCC(C3CCN(c4cc(C)nc(C#N)n4)CC3)CC2)cn1
InChIKey: PGXPWGAAHUNTQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 377.5, ALogP 2.89, HBA 7, HBD 0, PSA 81.83, QED 0.81
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: RWBWCXVARSSZKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.94, ALogP 4.09, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: HGXIXRDSWVTXLX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIKey: XFJBGINZIMNZBW-CRAIPNDOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.97, ALogP 3.25, HBA 7, HBD 0, PSA 85.28, QED 0.66
Compound (SMILES): Clc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(-n4ccnn4)cc3)CC2)nc1
InChIKey: XCMQGEUINVIVHT-DYESRHJHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 424.94, ALogP 4.03, HBA 7, HBD 0, PSA 68.96, QED 0.57
Compound (SMILES): Clc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(-n4ccnn4)cn3)CC2)nc1
InChIKey: SPYYSSJCCWKFGM-VQIMIIECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 425.92, ALogP 3.43, HBA 8, HBD 0, PSA 81.85, QED 0.57
Compound (SMILES): Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3nc(C)cc(C#N)n3)CC2)nc1
InChIKey: LNSCXGSOFFKSIA-IEBWSBKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.48, ALogP 3.08, HBA 7, HBD 0, PSA 87.82, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCCC2CC2CCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: UKIRDFAQOIZTRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.07, ALogP 6.04, HBA 5, HBD 1, PSA 67.35, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: OLFPBASVCZUWSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 437.58, ALogP 3.69, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(F)ccc3C2=O)CC1
InChIKey: ZAZPPOBRQFIKRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 411.52, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIKey: UTEITPSYNTYGQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1
InChIKey: VRJXNVWZJIUSSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIKey: NEDWSVCVHMJKSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.59, ALogP 4.56, HBA 5, HBD 0, PSA 49.16, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: AMJCGARHMZJBKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 475.66, ALogP 5.02, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: OXVZLPIGSCONSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 489.69, ALogP 5.41, HBA 5, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIKey: PFLVUDAFKXUKEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.62, ALogP 4.36, HBA 5, HBD 0, PSA 48.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(C#N)ccc3C2=O)CC1
InChIKey: UAORLSRHSCKPEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.54, ALogP 3.17, HBA 5, HBD 0, PSA 59.81, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: XKAIELUQYYUCFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 417.55, ALogP 3.28, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
InChIKey: UIGGXLFLAQCMAY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 517.56, ALogP 1.65, HBA 11, HBD 2, PSA 154.76, QED 0.23
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: CVABPTLRAQIZJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21555
Assay: Displacement of [125]sauvagin from rat recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 464.4, ALogP 4.51, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2)c1
InChIKey: GMTCWDQOSDUWEX-MHWRWJLKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.29, ALogP 1.57, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)N2CCc3nc(-c4ccc5c(c4)OCO5)nc(-c4ccccc4C)c3C2)c1
InChIKey: DLXNCEJKEWNGNI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human recombinant P2Y14 assessed as inhibition constant
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.58, ALogP 6, HBA 5, HBD 1, PSA 76.58, QED 0.38
Compound (SMILES): C#CCOc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1
InChIKey: ZNPSDGQOVMWWIJ-XDHOZWIPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 337.34, ALogP 1.58, HBA 5, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1CC/C=C/CCC(=O)N(Cc2cccc(/C=N/NC(=O)c3cccc(C(=O)NO)c3)c2)C[C@@H](c2ccccc2)O1
InChIKey: WIBGNIZQIHHGDX-IJWZMBIRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 568.63, ALogP 4.31, HBA 7, HBD 3, PSA 137.4, QED 0.13
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: YLHINOUDZGYMNO-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.7, ALogP 5.06, HBA 2, HBD 0, PSA 14.24, QED 0.22
Compound (SMILES): [Br-].[Br-].c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1
InChIKey: BRACFVJODBYDLR-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.63, ALogP 5.61, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE at 30 nM using S-acetylthiocholine as as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.72, ALogP 4.93, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12
InChIKey: YUYZFCWSIMWYED-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma scintillation counting
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.46, ALogP 3.69, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: OLHYFYRMZTYSBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma scintillation counting
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.51, ALogP 1.4, HBA 11, HBD 3, PSA 164.41, QED 0.27
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: PWTOTAUVEIEQAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system at 8 nM after 1 hr by fluorescence polarization assay
Measurement: Kd = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 991.98, ALogP 3.65, HBA 19, HBD 8, PSA 376.54, QED 0.03
Compound (SMILES): C#CCCCCC(=O)NCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: JRZQBZNLNNVCDD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma scintillation counting
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 583.65, ALogP 2.75, HBA 11, HBD 3, PSA 167.49, QED 0.12
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCC(=O)NCCNC(=O)CCCCc3cn(CCCCCCC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c2nc(-c3ccco3)nn12
InChIKey: VBXNKQUDWVBLCP-PZAUNDBVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1184.44
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCNC(=O)Cc2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)c2)ccc1O)C(C)C
InChIKey: DNVDKAWXAWHRBJ-HIJQYJRJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as bronchorelaxation activity in presence of propranolol
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 787.08, ALogP 7.05, HBA 8, HBD 6, PSA 151.23, QED 0.04
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: VVMPRKZQODSJGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Br)c2)cc1
InChIKey: PRPRITPGWICLOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 335.2, ALogP 4.05, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): N#Cc1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: YKKZNRIWXKPTPW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 281.31, ALogP 3.15, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(C(F)(F)F)c2)cc1
InChIKey: XCCATJLYGSTPJJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.31, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: CRICRAIMRZEPOA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 324.3, ALogP 4.3, HBA 2, HBD 1, PSA 46.53, QED 0.86