lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1
InChIKey: RRHXZTGJYDPQIM-HHHXNRCGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.61, ALogP 4.45, HBA 4, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): CN1CCN(Cc2cc(CNC3(c4ccccc4F)CCCC3)ccc2O)CC1
InChIKey: RMYLFPZPIDTXQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14995
Assay: Inhibition of REV-ERBbeta (unknown origin) expressed in HEK293 cells incubated for 24 hrs assessed as inhibition of receptor-mediated transcriptional repression by REV-ERB luciferase reporter assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 397.54, ALogP 3.84, HBA 4, HBD 2, PSA 38.74, QED 0.78
Compound (SMILES): CN1CCC(Cc2cccc(CNC3(c4ccc(F)cc4)CCCC3)c2)CC1
InChIKey: QQPCCLKUZYOBPO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14995
Assay: Inhibition of REV-ERBbeta (unknown origin) expressed in HEK293 cells incubated for 24 hrs assessed as inhibition of receptor-mediated transcriptional repression by REV-ERB luciferase reporter assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.55, ALogP 5.27, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: YHHNPTJFLZASMZ-PEVLUNPASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) incubated for 30 mins using 5'-/6-TAMN/AGGATCTAAAAGACTT/3BHQ_2/-3' substrate by microplate reader based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.41, ALogP -0.14, HBA 12, HBD 6, PSA 184.6, QED 0.23
Compound (SMILES): COc1cc(C[C@@H](CO)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: DNVSCVOVXAMHOG-ZVSSUSCDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) incubated for 30 mins using 5'-/6-TAMN/AGGATCTAAAAGACTT/3BHQ_2/-3' substrate by microplate reader based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.46, ALogP -0.9, HBA 13, HBD 8, PSA 215.83, QED 0.15
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21
InChIKey: DIPHZKJYRJFGKE-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.44, ALogP 3.82, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21
InChIKey: NMWLGKNUXLZOEX-OBGWFSINSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.47, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(C)cccc21
InChIKey: MLIKQJQPDIUPFT-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.47, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(OC)cccc21
InChIKey: IUJHNRICCGENQC-BMRADRMJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: HBKWECJPMDZKKL-FOWTUZBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 312.41, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: ADSHVJHWHAMOSQ-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.44, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: GKNVKLBFNIGDSE-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.47, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: QGJUGFGBXMFGMU-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.49, ALogP 4.52, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC1CCCCC1)C2=O
InChIKey: QHHQNZXBQROCAC-LDADJPATSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.45, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): C=CCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: WDBCKOMPGCWSOU-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.45, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(CC)c21
InChIKey: LXDVZCODEOQXLW-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.49, ALogP 4.38, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(CC)c21
InChIKey: MBVNAKIUWHLGFU-CAPFRKAQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.77, HBA 3, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21
InChIKey: CANJDFQYNMHBIU-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.47, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21
InChIKey: IXBRTQDOLWDQGE-OBGWFSINSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(Cl)c21
InChIKey: QWISCINNGCBDFY-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.89, ALogP 4.48, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cccc(C)c21
InChIKey: JOGYSOSFEIVJOW-RCCKNPSSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CCCCN1C(=O)/C(=C/NCc2ccc(F)cc2)C(=O)c2cccc(C)c21
InChIKey: BMMNLZBYVOHJAH-XMHGGMMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 4.14, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NCc2cccnc2)C(=O)c2cccc(C)c21
InChIKey: DNXPERWSGCLODV-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.39, HBA 4, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2ccc(F)cc2)C(=O)c2cccc(C)c21
InChIKey: VQWJCKOGAXZMEE-QGOAFFKASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.41, ALogP 4.46, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2ccccn2)C(=O)c2cccc(C)c21
InChIKey: KVOQOPIBAIPSJW-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.41, ALogP 3.72, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCC2)C(=O)c2cccc(C)c21
InChIKey: OSQAVNRIGATPCB-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.44, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CC2)C(=O)c2cccc(C)c21
InChIKey: XHBBWQYWZVTUDX-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.39, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC2CC2)C(=O)c2cccc(C)c21
InChIKey: KFYHHSIJLBAXKI-FOWTUZBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC2CCC2)C(=O)c2cccc(C)c21
InChIKey: QFQPNXVDXSPVED-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.44, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: QSMQHYNHFVUQJT-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 993 nM (pChEMBL 6)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCOCC2)C(=O)c2cccc(C)c21
InChIKey: AWKQEJXJGULNMP-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.43, ALogP 2.05, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/N[C@H]2CC[C@H](O)CC2)C(=O)c2cccc(C)c21
InChIKey: VNLICUIOAXJGCC-KHDMBYRPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.1, HBA 4, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCCCN1C(=O)/C(=C/NCCC)C(=O)c2cccc(C)c21
InChIKey: UTPXITRHVBESPH-NTCAYCPXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)C)C(=O)c2cccc(C)c21
InChIKey: PWYWPYDFYJNFHE-RVDMUPIBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCN/C=C1\C(=O)c2cccc(C)c2N(CCCC)C1=O
InChIKey: NRLBHQQIXGXLJC-DTQAZKPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC(C)C)C(=O)c2cccc(C)c21
InChIKey: XHNCLDGPLDJGSR-FOWTUZBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 3.45, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: OMGSKEDZIRSPLE-NTCAYCPXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)CO)C(=O)c2cccc(C)c21
InChIKey: HJACMUQFFZRWAY-RVDMUPIBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 330.43, ALogP 2.57, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)C(C)C)C(=O)c2cccc(C)c21
InChIKey: PEIJYMLFSUEZPL-SFQUDFHCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)CCC)C(=O)c2cccc(C)c21
InChIKey: IVQYYWYPOLYJOO-GHRIWEEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(CC)CC)C(=O)c2cccc(C)c21
InChIKey: SPLQMIYOVULXDR-GHRIWEEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)CC)C(=O)c2cccc(C)c21
InChIKey: QERCVJRRYLJKHX-DTQAZKPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: KYARJXIANKXRKA-SDNWHVSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC(C)(C)C)C2=O
InChIKey: SPZHWEUBLPOVIR-XNTDXEJSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): C=CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: LOORRKMTCXTETA-NTCAYCPXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21
InChIKey: JCBNPHCUQYEXOQ-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21
InChIKey: GFWNKDMDRDJSMN-XDJHFCHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21
InChIKey: YLKLPESUHUNZGK-CAPFRKAQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C)ccc21
InChIKey: AYNPECMLCUXCNW-XDJHFCHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 4.52, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C(C)(C)C)ccc21
InChIKey: DYLHJBFGRXOBIF-HEHNFIMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.58, ALogP 5.51, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC(F)(F)F)ccc21
InChIKey: LFTYSYOETXGMPB-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 5.11, HBA 4, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Cl)ccc21
InChIKey: SLCCRQIHYNNAHB-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Br)ccc21
InChIKey: NKJCKCWJFWNFPB-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.36, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C(F)(F)F)ccc21
InChIKey: ICMGWVZTKYFRQG-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 5.23, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CC1CCOCC1)C(=O)CN2
InChIKey: GSZOKDIAJHWSJC-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.45, ALogP 1.82, HBA 8, HBD 2, PSA 121.81, QED 0.67
Compound (SMILES): CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: KVEPKTYZFVUHKX-GASCZTMLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.5, ALogP 2.6, HBA 8, HBD 2, PSA 121.81, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: KVEPKTYZFVUHKX-SHTZXODSSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.5, ALogP 2.6, HBA 8, HBD 2, PSA 121.81, QED 0.63
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: AHTXWEHJMLNLGH-OKILXGFUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.48, ALogP 2.35, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: AHTXWEHJMLNLGH-HDJSIYSDSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 420.48, ALogP 2.35, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1
InChIKey: DXYGEHPPAYSYLJ-HDJSIYSDSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.48, ALogP 2.35, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N([C@H]1CC[C@@H](O)CC1)C(=O)CN2
InChIKey: BIYXBMJPSRSLCH-BETUJISGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.45, ALogP 1.69, HBA 8, HBD 3, PSA 132.81, QED 0.6
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N([C@H]1CC[C@H](O)CC1)C(=O)CN2
InChIKey: BIYXBMJPSRSLCH-JOCQHMNTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.45, ALogP 1.69, HBA 8, HBD 3, PSA 132.81, QED 0.6
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(C1CCOCC1)C(=O)CN2
InChIKey: YXNXKPZWTPLWQK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.42, ALogP 1.57, HBA 8, HBD 2, PSA 121.81, QED 0.69
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(C(C)C)C(=O)CN2
InChIKey: PYBNTHVXUJFNOG-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 350.39, ALogP 1.8, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): COCCN1CC(=O)Nc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: LBQBMEVXMVNFHK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 366.39, ALogP 1.04, HBA 8, HBD 2, PSA 121.81, QED 0.69
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: NVSABGFUPYOXBC-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.39, ALogP 1.04, HBA 8, HBD 2, PSA 121.81, QED 0.69
Compound (SMILES): CCN1CC(=O)Nc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: RGGGKLOHVQCLKI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21
InChIKey: GMYLVKUGJMYTFB-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.36, ALogP 1.41, HBA 7, HBD 2, PSA 112.58, QED 0.74
Compound (SMILES): Cc1c(C)c2ccc(OCCCN(C)Cc3ccccc3)cc2oc1=O.Cl
InChIKey: ZDRIPIJZYWVOLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.45, ALogP 4.31, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): CCN(CCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: CRXQPDPVJBTWEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: RNIDTYKTGPWKIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCNCc3ccccc3)cc2oc1=O.Cl
InChIKey: PYWSNNOUDNPDGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.47, ALogP 4.75, HBA 4, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: KNSLLWGZAVZBJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3cccc(C#N)c3)cc2oc1=O.Cl
InChIKey: ZLHRHDLKUORYQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.51, ALogP 4.96, HBA 5, HBD 0, PSA 66.47, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3cccc(Cl)c3)cc2oc1=O.Cl
InChIKey: YQMKIZJMPGFZQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.95, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCN(C)Cc3ccc(C#N)cc3)cc2oc1=O.Cl
InChIKey: AZLFSFYDLOQSRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.51, ALogP 4.96, HBA 5, HBD 0, PSA 66.47, QED 0.37
Compound (SMILES): CCN(CCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: UNFRTDRMFBESNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2oc1=O
InChIKey: QGRBYVLSFDOHSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.53, ALogP 5.48, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CCN(CCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1)Cc1ccccc1.Cl
InChIKey: OBKRRCVVXDEWRI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.55, ALogP 5.87, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(C)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1
InChIKey: BJJAQIXSDADLGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B using kynuramine substrate in rat mitochondrial substrate by spectrophotometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1.Cl
InChIKey: SIOGOPGONAWXNK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.42, ALogP 4.21, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1
InChIKey: ZORXOJUGHAEHCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.46, ALogP 5, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): CN(Cc1cccc(C#N)c1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1.Cl
InChIKey: OMTVFRBSDXUJDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): COc1cccc(CN(C)Cc2cccc(COc3ccc4ccc(=O)oc4c3)c2)c1.Cl
InChIKey: KSLFKAMTMYFDTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.49, ALogP 5.01, HBA 5, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): CN(Cc1cccc(Cl)c1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1.Cl
InChIKey: QEAHZGNGAGEVAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.91, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: SGYSVNJKADRKNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.37, ALogP 3.43, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CCN(CC)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: MNGOFMXNXZCRBX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.42, ALogP 4.21, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XOSFOGCCJRNZJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.46, ALogP 5, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccccc4)cc3)cc2oc1=O.Cl
InChIKey: XLSLYAQVOOFDSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.49, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccccc4)cc3)ccc12.Cl
InChIKey: GDOQYXLNAKCFNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.49, ALogP 5.31, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccccc4)cc3)cc2oc1=O.Cl
InChIKey: MBKAOIVYJASVAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CN(Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1cccc(C#N)c1.Cl
InChIKey: VHJILQRALCXVPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): COc1cccc(CN(C)Cc2ccc(COc3ccc4ccc(=O)oc4c3)cc2)c1.Cl
InChIKey: IXBBUEYRHWKCRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.49, ALogP 5.01, HBA 5, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1cccc(Cl)c1.Cl
InChIKey: XHPGOUKGJLOQOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 419.91, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4cccc(Cl)c4)cc3)cc2oc1=O.Cl
InChIKey: RKQLXWKEJZTOPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.94, ALogP 5.97, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4cccc(Cl)c4)cc3)ccc12.Cl
InChIKey: NAIGEVCHUKVUFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.94, ALogP 5.97, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4cccc(Cl)c4)cc3)cc2oc1=O.Cl
InChIKey: PKCORMBCISRTLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.96, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.Cl
InChIKey: PLZFVBYBEXHETN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): Cc1cc2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIKey: OECSWYUPTUFYRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.5, ALogP 5.18, HBA 5, HBD 0, PSA 66.47, QED 0.38
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)ccc12.Cl
InChIKey: GJCQKTFYCIYRJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.5, ALogP 5.18, HBA 5, HBD 0, PSA 66.47, QED 0.38
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O.Cl
InChIKey: ZTBZKZXWTJGUGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.53, ALogP 5.49, HBA 5, HBD 0, PSA 66.47, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIKey: ATGYEALLAZPYKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.47, ALogP 4.88, HBA 5, HBD 0, PSA 66.47, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: BNTJFASFUKYXFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.49, ALogP 4.5, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): O=c1cc(CO)c2ccc(OCc3ccc(CNCc4ccccc4)cc3)cc2o1
InChIKey: MRXZYTKUUZVUNY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.46, ALogP 4.15, HBA 5, HBD 2, PSA 71.7, QED 0.43
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(Cl)c1.Cl
InChIKey: FZZXGKUKZACCKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.93, ALogP 5.15, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIKey: KADAYTHXZKIGHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.5, ALogP 4.37, HBA 6, HBD 1, PSA 86.7, QED 0.41
Compound (SMILES): CN(CCc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1ccccc1.Cl
InChIKey: VVHCREMKNWMGSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.49, ALogP 5.05, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): Cl.O=c1ccc2ccc(OCc3ccc(CCNCc4ccccc4)cc3)cc2o1
InChIKey: WLISCKNPZMGFBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 385.46, ALogP 4.7, HBA 4, HBD 1, PSA 51.47, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3ccc(=O)[nH]c3c2)cc1.Cl
InChIKey: NMEDFURLWYWCMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by spectrophotometric Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.48, ALogP 4.74, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
InChIKey: MIKRWQRFDGLBCF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 298.43, ALogP 2.41, HBA 4, HBD 2, PSA 54.18, QED 0.82