lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CNCC[C@@H]1NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IUWAZKSDZNHLIC-CVEARBPZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 475.4, ALogP 1.85, HBA 5, HBD 3, PSA 107.61, QED 0.6
Compound (SMILES): CC1(C)CNCC[C@@H]1NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: GBXMNWGADOOBHA-HIFRSBDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 475.4, ALogP 1.85, HBA 5, HBD 3, PSA 107.61, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCNCC2(C)C)c(C)cc1Cl
InChIKey: UKZJFSCVRNULLO-AEFFLSMTSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 469.01, ALogP 1.81, HBA 5, HBD 3, PSA 107.61, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(C)CC2(C)C)c(C)cc1Cl
InChIKey: TVGQBSPGDDYQQI-MJGOQNOKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 483.03, ALogP 2.15, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CN1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)C(C)(C)C1
InChIKey: GSKXNWNINZYLJK-ZBFHGGJFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 489.43, ALogP 2.19, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIKey: ICXUHFPOXPFVJB-GXTWGEPZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 461.37, ALogP 1.51, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)C1
InChIKey: ICXUHFPOXPFVJB-TZMCWYRMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.37, ALogP 1.51, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIKey: WRRJNPOSEVFRHY-PKOBYXMFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.02, ALogP 2, HBA 5, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(N(C)C)CC2)c(C)cc1Cl
InChIKey: IPNDMALXLNTCMA-GOSISDBHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.01, ALogP 1.86, HBA 5, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIKey: BSSSCWIWQDSZJL-AZUAARDMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.05, ALogP 2.39, HBA 5, HBD 1, PSA 90.03, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIKey: CSCBVXMNZUGHNW-PZJWPPBQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 509.07, ALogP 2.78, HBA 5, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCC(N(C)C)CC2)c(C)cc1Cl
InChIKey: LQXHULROPXOINC-WHCXFUJUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 483.03, ALogP 2.25, HBA 5, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCCCC(N(C)C)CC2)c(C)cc1Cl
InChIKey: SFSKVPACCPQOLH-ROPPNANJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 497.06, ALogP 2.64, HBA 5, HBD 1, PSA 90.03, QED 0.68
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2C[C@H]3CN(C)C[C@H]3C2)c(C)cc1Cl
InChIKey: MXKWBXHRDFRZAQ-SOLBZPMBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 466.99, ALogP 1.33, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC3(CCN(C)C3)C2)c(C)cc1Cl
InChIKey: GEMVCGNPOWIVPK-ZZWBGTBQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells assessed as inhibition of DAK-induced intracellular calcium level after 1.5 to 2 hrs by luminometry analysis
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 481.02, ALogP 1.86, HBA 5, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): Cc1cnccc1N1CCN(C(=O)CCNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: XUQGOXXHHXVALG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.56, ALogP 1.41, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccnc(F)c2)CC1
InChIKey: ZVWKMRHDTHOMCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 1.24, HBA 8, HBD 1, PSA 108.39, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccnc(Cl)c2)CC1
InChIKey: IDMRYLWVFKYANH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.98, ALogP 1.76, HBA 8, HBD 1, PSA 108.39, QED 0.55
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2cc(Cl)ccn2)CC1
InChIKey: LULLIGKYSKGDMR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.98, ALogP 1.76, HBA 8, HBD 1, PSA 108.39, QED 0.59
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2cccc(F)n2)CC1
InChIKey: UMQIQLLVEIWZMY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 1.24, HBA 8, HBD 1, PSA 108.39, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2cccc(Cl)n2)CC1
InChIKey: BIDBQLHOJYJRFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.98, ALogP 1.76, HBA 8, HBD 1, PSA 108.39, QED 0.55
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIKey: CSIVUSXHAOMTAM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 1.41, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc34)CC2)n1
InChIKey: YGZQGMKRWFLTBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 1.41, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: GBJYHIBFADAEKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.43, ALogP 1.87, HBA 8, HBD 1, PSA 108.39, QED 0.54
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ncccn2)CC1
InChIKey: CRHQWKRWSRQNRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.52, ALogP 0.5, HBA 9, HBD 1, PSA 121.28, QED 0.6
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ncc(Cl)cn2)CC1
InChIKey: RNNCHYJSLVOISV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.96, ALogP 1.15, HBA 9, HBD 1, PSA 121.28, QED 0.57
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2nccs2)CC1
InChIKey: DCRRXOMXZKWYTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 1.16, HBA 9, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: QANWYDFPFWNIPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.62, ALogP 2.32, HBA 9, HBD 1, PSA 108.39, QED 0.44
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2nc3ccccc3o2)CC1
InChIKey: ZZXFFHSRFKVBKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 1.85, HBA 9, HBD 1, PSA 121.53, QED 0.45
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: QCTBHCGDYCTPKM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.36, ALogP 1.4, HBA 8, HBD 1, PSA 121.53, QED 0.54
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)N1CCN(c2ccncc2)CC1
InChIKey: NIMNOYXBYYVSQZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.46, ALogP 0.64, HBA 8, HBD 1, PSA 121.53, QED 0.62
Compound (SMILES): Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: MFIUNGSRXHLPHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.39, ALogP 1.71, HBA 8, HBD 1, PSA 121.53, QED 0.53
Compound (SMILES): Cc1ccc2nonc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccncc2)CC1
InChIKey: NVPRWDHHRAXEKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 0.94, HBA 8, HBD 1, PSA 121.53, QED 0.61
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DTVXBNDIMDRBBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.47, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): O=C(O)c1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: WINUVFQXELQOGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 2.51, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1OC
InChIKey: MCWQWHUQEFYCMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: LIPYOYOLFIIZTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2.83, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(O)c2)c2ccccc21
InChIKey: PUBSTYZERDDJIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 308.36, ALogP 2.52, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(CO)c2)c2ccccc21
InChIKey: AVZYAMPJJDVPDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.39, ALogP 2.31, HBA 3, HBD 3, PSA 61.36, QED 0.74
Compound (SMILES): COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: DRBIJLJBIZNBSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: NFNBZWYHKFLQAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(Br)c2)c2ccccc21
InChIKey: SOYOXOXAXREIQP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.26, ALogP 3.58, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2ccccc2F)c2ccccc21
InChIKey: BOBUEKYDHRZMRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.35, ALogP 2.95, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(F)c2)c2ccccc21
InChIKey: UATUZHBLNDHYJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.35, ALogP 2.95, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COc1ccccc1C1NC(=S)NC2=C1C(=O)c1ccccc12
InChIKey: WVUBKHVDTRCIGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 2.82, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C1C2=C(NC(=S)N[C@@H]2c2ccccc2)c2ccccc21
InChIKey: BGQSZBPWPOXQTF-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 292.36, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C1C2=C(NC(=S)N[C@H]2c2ccccc2)c2ccccc21
InChIKey: BGQSZBPWPOXQTF-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.36, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): S=C1NC2=C(CCCC2)C(c2ccccc2)N1
InChIKey: LQBGWDJYLPXCMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.36, ALogP 3.03, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1
InChIKey: BDBZXKWADBGAHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.36, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): S=C1NC2=C(CCc3ccccc32)C(c2ccccc2)N1
InChIKey: FDBVJMGYNUBQKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.41, ALogP 3.56, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): S=C1NC2=C(CCC2)C(c2ccccc2)N1
InChIKey: ZXIJWZFGSVHPCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.34, ALogP 2.64, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2ccccc2)c2ccccc21
InChIKey: BGQSZBPWPOXQTF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 292.36, ALogP 2.81, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1cccc(OC)c1
InChIKey: XASXMKQIYGMQJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.19, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCNC(=O)C3)c2c1
InChIKey: VEQOJYLYKCVOGA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.4, ALogP 1.67, HBA 5, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCN[C@H](C)C3)c2c1
InChIKey: NWMGSQWMHJPNCF-GFCCVEGCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.44, ALogP 2.53, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: IPHACPSYWWYGQN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COc1ccc2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: JHSPTSAHFWPOIT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.4, ALogP 2.65, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): Cc1n[nH]c2nc3ccc(C(F)(F)F)cc3c(CN3CCCOCC3)c12
InChIKey: QEMVIZGTFFUQQE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 364.37, ALogP 3.66, HBA 4, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): Cc1cc(O)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: RTMNFVPPLIVCTL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.4, ALogP 2.66, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: LTIBUVNAKXWUAU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 384.48, ALogP 2.98, HBA 6, HBD 1, PSA 72.5, QED 0.66
Compound (SMILES): Cc1cc(OC(C)C)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: BXLXWGMNQZCEKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.27, QED 0.76
Compound (SMILES): Cc1cc(OC(F)(F)F)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: PAXNYXPPEYOVCJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.4, ALogP 3.85, HBA 5, HBD 1, PSA 63.27, QED 0.73
Compound (SMILES): COc1cc(OC)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1
InChIKey: ZZLIJVBVBAQIIX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.43, ALogP 2.66, HBA 6, HBD 1, PSA 72.5, QED 0.77
Compound (SMILES): Cc1cc(Cl)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
InChIKey: WNNSIEODSKVDRW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.85, ALogP 3.6, HBA 4, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Cc1n[nH]c2nc3c(OC(F)(F)F)cc(Br)cc3c(CN3CCCOCC3)c12
InChIKey: BHQJZWOVSSVXBT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.27, ALogP 4.3, HBA 5, HBD 1, PSA 63.27, QED 0.63
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3C4CCC3CC4)c2c1
InChIKey: QNYGZUPXKYSUSO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.44, ALogP 3.86, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC4CC3CO4)c2c1
InChIKey: SFKQQVWLORCMDW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 338.41, ALogP 2.71, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): Cc1cc(Cl)cc2c(CN3C4CCC3CC4)c3c(C)n[nH]c3nc12
InChIKey: GLKJLVMHRKXJOL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.86, ALogP 4.51, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): Cc1cc(Cl)cc2c(CN3CC4CC3CO4)c3c(C)n[nH]c3nc12
InChIKey: WMMNZISSDPRVMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Displacement of [3H]cAMP from human recombinant PDE10A1 by competitive binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.83, ALogP 3.35, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C[C@@H](Br)C(=O)[C@@H](C)[C@H]21
InChIKey: GYRJMKLTOVDJSG-MELONOIFSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM-1 in human A549 cells after 1 hr in presence of IL-1beta
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.23, ALogP 2.95, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC
InChIKey: NGBFROQDGZCMCE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 422.42, ALogP 3.36, HBA 8, HBD 2, PSA 103.19, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Nc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: FWRUVEHMIVRQGU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 434.46, ALogP 3.23, HBA 9, HBD 2, PSA 112.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cc4)c3)c2cc1OC
InChIKey: GERTXWLPZYPXBE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 447.5, ALogP 3.29, HBA 9, HBD 2, PSA 106.43, QED 0.42
Compound (SMILES): COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC
InChIKey: OTLBXDXENSMYGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 448.49, ALogP 2.69, HBA 10, HBD 2, PSA 119.32, QED 0.42
Compound (SMILES): COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC
InChIKey: DYSDUQPAIATDAA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.47, ALogP 2.74, HBA 10, HBD 1, PSA 116.52, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: JGFZPZGREYNUPH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.44, ALogP 3.28, HBA 9, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): COCCOc1cc2ncnc(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)c2cc1OC
InChIKey: VPDYUDURNXPNMA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 479.49, ALogP 3.3, HBA 10, HBD 1, PSA 118.85, QED 0.32
Compound (SMILES): COCCOc1cc2c(Oc3cnn(CC(=O)Nc4cccc(OC)c4)c3)ncnc2cc1OC
InChIKey: QPNALTDCQOTWLI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.49, ALogP 3.3, HBA 10, HBD 1, PSA 118.85, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OCCN5CCCCC5)cc34)cn2)c1
InChIKey: OSEYUXXMDLYZKE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.6, ALogP 4.14, HBA 10, HBD 1, PSA 112.86, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OCCN5CCCC5)c(OC)cc34)cn2)c1
InChIKey: JQDTYPFSLIFJAT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.57, ALogP 3.75, HBA 10, HBD 1, PSA 112.86, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)cc(OC)c34)cn2)c1
InChIKey: XLZFINWQTYEKJR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.44, ALogP 3.28, HBA 9, HBD 1, PSA 109.62, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(C#N)cc34)cn2)c1
InChIKey: RDWQPGCGRCTSIN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.44, ALogP 3.75, HBA 8, HBD 1, PSA 111.29, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c1
InChIKey: NZTCZQRXCIAJMP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.45, ALogP 3.89, HBA 8, HBD 1, PSA 96.73, QED 0.45
Compound (SMILES): CCn1cc(NC(=O)Cn2cc(Oc3ncnc4cc(OC)c(OC)cc34)cn2)cn1
InChIKey: WDDLXDTWOAENKE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.43, ALogP 2.49, HBA 10, HBD 1, PSA 118.21, QED 0.46
Compound (SMILES): CCn1cc(NC(=O)Cc2cc(Oc3ccnc4cc(OC)c(OC)cc34)n[nH]2)cn1
InChIKey: VSAFHDPEDTWNLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.45, ALogP 3.17, HBA 8, HBD 2, PSA 116.18, QED 0.45
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4ccc(N(C)C)cn4)cc3)c2cc1OC
InChIKey: OEZUXIBNCYTQAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.51, ALogP 4.08, HBA 8, HBD 1, PSA 98.7, QED 0.42
Compound (SMILES): O=C(CCNS(=O)(=O)c1c(Cl)ccc2nonc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: DOKXMVGZVYKFFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.8, ALogP 2.05, HBA 8, HBD 1, PSA 121.53, QED 0.51
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)NCCC(=O)N1CCN(c2ccncc2)CC1
InChIKey: AJELSTCUTCXIEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 1.41, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(F)c2nonc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: ZLWGFCLTBXCLKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 513.35, ALogP 1.54, HBA 8, HBD 1, PSA 121.53, QED 0.53
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: JODZUVBSLHULSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.42, ALogP 3.01, HBA 5, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2scnc12)N1CCN(c2ccncc2)CC1
InChIKey: NEKIWFCZAINNKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 1.71, HBA 7, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: LBRVIFSKGSDARX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.41, ALogP 2.41, HBA 6, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccncc2)CC1
InChIKey: KZEVRYRKBGRMEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 1.65, HBA 6, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: LKYVZKUJWFLJKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.41, ALogP 2.41, HBA 6, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCC(=O)N3CCN(c4ccncc4)CC3)cccc12
InChIKey: ZWAUIXYPEJLZGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.6, ALogP 2.32, HBA 6, HBD 1, PSA 85.85, QED 0.57
Compound (SMILES): COc1cccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(Br)cn3)CC2)c1
InChIKey: GXDOVIDNIHJLIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.39, ALogP 1.87, HBA 6, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccnc1)N1CCN(c2ccncc2)CC1
InChIKey: KQNZTVDYFOTUCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 0.49, HBA 6, HBD 1, PSA 95.5, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(Br)cn3)CC2)s1
InChIKey: MDGKDGQHIUUBEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.46, ALogP 1.58, HBA 8, HBD 2, PSA 124.6, QED 0.56
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc(-n2cnnn2)c1)N1CCN(c2ccncc2)CC1
InChIKey: MJUPJUYIAIYYCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.51, ALogP 0.07, HBA 9, HBD 1, PSA 126.21, QED 0.54
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccncc2)CC1)c1cccc2nsnc12
InChIKey: LEWWKRQZLFEBAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.55, ALogP 1.58, HBA 8, HBD 1, PSA 91.32, QED 0.58
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccncc2)CC1)S(=O)(=O)c1cccc2nsnc12
InChIKey: PVPZHDXORJGAOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 1.45, HBA 8, HBD 0, PSA 99.6, QED 0.56