lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)CC3CCCC3)C2)C1=O
InChIKey: UUQZJEIUVHUPML-SQJMNOBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 430.64, ALogP 4.29, HBA 3, HBD 2, PSA 76.5, QED 0.63
Compound (SMILES): CCCCC(=O)N1CC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: MNXDSLVDLSSUGR-XMSQKQJNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 390.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): CCCCC(=O)N1CC[C@@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: MNXDSLVDLSSUGR-PGRDOPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 390.57, ALogP 3.51, HBA 3, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)C1=O
InChIKey: ZROUWOKUKKGJPH-HYBUGGRVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.61, ALogP 3.9, HBA 3, HBD 2, PSA 76.5, QED 0.66
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCN(C(=O)CC3CCCC3)C2)C1=O
InChIKey: ZROUWOKUKKGJPH-GBXCKJPGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 416.61, ALogP 3.9, HBA 3, HBD 2, PSA 76.5, QED 0.66
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NCC3CC3)C2)C1=O
InChIKey: MMXGMMYXXGSCHN-MIZPHKNDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.6, ALogP 4.03, HBA 3, HBD 3, PSA 68.22, QED 0.59
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCC3)C2)C1=O
InChIKey: NOZCXTAZEGFFAQ-XZDHIHRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.63, ALogP 4.56, HBA 3, HBD 3, PSA 68.22, QED 0.58
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC3CCCCC3)C2)C1=O
InChIKey: YTRNAEJRTKMZME-NIRIFSCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.65, ALogP 4.95, HBA 3, HBD 3, PSA 68.22, QED 0.55
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccccc3)C2)C1=O
InChIKey: CVFJREHWBIUNGJ-UNIVCBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.62, ALogP 4.46, HBA 3, HBD 3, PSA 85.29, QED 0.59
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)C1=O
InChIKey: NAGJGYNUXJYJOV-PIBDYAPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.6, ALogP 3.86, HBA 4, HBD 3, PSA 98.18, QED 0.6
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Cc3ccccc3)C2)C1=O
InChIKey: QXVYJAQIWNGIBU-QHWMMSMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 452.64, ALogP 4.39, HBA 3, HBD 3, PSA 85.29, QED 0.55
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)C1=O
InChIKey: CVMRAJSOLFSMNH-UNIVCBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.63, ALogP 4.85, HBA 3, HBD 4, PSA 97.32, QED 0.47
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3Cl)C2)C1=O
InChIKey: YFSKTCOWLVDPHY-OUDXUNEISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.08, ALogP 5.51, HBA 3, HBD 4, PSA 97.32, QED 0.41
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2)C1=O
InChIKey: XPJYLAWJPYVLGO-IATMXGELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.08, ALogP 5.51, HBA 3, HBD 4, PSA 97.32, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: CUVFRIUJTDJOBI-FYQCMVGJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 483.66, ALogP 4.86, HBA 4, HBD 4, PSA 106.55, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)NC(=N)N(C)C3=O)C2)cc1
InChIKey: HVQGZWAEQHLJJJ-ZVUIFXONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 483.66, ALogP 4.86, HBA 4, HBD 4, PSA 106.55, QED 0.42
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(C#N)cc3)C2)C1=O
InChIKey: MTAOBKNJXVKHMS-VBANMALSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.64, ALogP 4.72, HBA 4, HBD 4, PSA 121.11, QED 0.45
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)NC3CCCCC3)C2)C1=O
InChIKey: BSDSUVPKEWMCGR-UNIVCBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.68, ALogP 4.66, HBA 3, HBD 4, PSA 97.32, QED 0.45
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4n3)C2)C1=O
InChIKey: HAYVUYMTLMAYFA-WMEWVQGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.68, ALogP 5.4, HBA 4, HBD 4, PSA 110.21, QED 0.4
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3cnc4ccccc4n3)C2)C1=O
InChIKey: BSTJKDBFPPBIRR-BALWLHIASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.67, ALogP 4.8, HBA 5, HBD 4, PSA 123.1, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)OCc2ccccn2)cc1Cl
InChIKey: PQWWTBKSLNIILE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 491.94, ALogP 4.48, HBA 9, HBD 1, PSA 108.35, QED 0.32
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)OCc2ncccn2)cc1Cl
InChIKey: IMXBLVJBNGJENV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 492.92, ALogP 3.87, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: GGSMPCAWXVNAJK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.95, ALogP 4.05, HBA 8, HBD 2, PSA 111.15, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: NHPLELWQQWPFLE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.94, ALogP 3.44, HBA 9, HBD 2, PSA 124.04, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N(C)Cc2ccccn2)cc1Cl
InChIKey: JGZLWQYSKHZNIE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.98, ALogP 4.39, HBA 8, HBD 1, PSA 102.36, QED 0.34
Compound (SMILES): COCCCNC(=O)c1cnc(OCc2ccccn2)nc1NCc1ccc(OC)c(Cl)c1
InChIKey: ZNMFOIYJYGUNHZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.95, ALogP 3.49, HBA 8, HBD 2, PSA 107.49, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCN2CCOCC2)cc1Cl
InChIKey: CAIDQLKEBURYTO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513, ALogP 2.79, HBA 9, HBD 2, PSA 110.73, QED 0.4
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCO)cc1Cl
InChIKey: JNYMPKJGLZFBKS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.92, ALogP 2.84, HBA 8, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)NCCCCO)cc1Cl
InChIKey: ZUXFYABREIFVMB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.95, ALogP 3.23, HBA 8, HBD 3, PSA 118.49, QED 0.34
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl
InChIKey: NXJJDPAUDJRDIQ-UAPYVXQJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.98, ALogP 3.76, HBA 8, HBD 3, PSA 118.49, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(N(C)CCO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: QIXUGHCZIHZNMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.93, ALogP 2.5, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(N3CCOC(CO)C3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: FWDBTWXRJWPUQH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.97, ALogP 2.27, HBA 9, HBD 3, PSA 121.73, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(N3CCC(O)CC3)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: TVORLUPCRVONIB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 482.97, ALogP 3.04, HBA 8, HBD 3, PSA 112.5, QED 0.45
Compound (SMILES): COc1ccc(CNc2nc(N3CCCCC3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: QKPGLRUGHPOJKY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 497, ALogP 3.43, HBA 8, HBD 3, PSA 112.5, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(N3Cc4ccccc4C[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: WDBFSZFOLCDJAC-QHCPKHFHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 545.04, ALogP 4, HBA 8, HBD 3, PSA 112.5, QED 0.29
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: BGQRCENSNLFTCS-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.97, ALogP 3.04, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(N3CCOC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: CMPFBGRJUYECDH-MRXNPFEDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 1.67, HBA 10, HBD 3, PSA 134.62, QED 0.4
Compound (SMILES): COc1ccc(CNc2nc(N3CCCC(CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: AORKEOWCQWGPOB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.99, ALogP 2.68, HBA 9, HBD 3, PSA 125.39, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(N3CCC(CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: XQOKKJNLZLOKLR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.96, ALogP 2.29, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: WEAJZXNPAWBCOA-MRXNPFEDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 483.96, ALogP 2.43, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCCCO)cc1Cl
InChIKey: RECLIWYSXXJJLO-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 449.94, ALogP 1.82, HBA 8, HBD 4, PSA 119.84, QED 0.41
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl
InChIKey: FUMVCIGWRQNMPD-BZSNNMDCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490, ALogP 2.75, HBA 8, HBD 4, PSA 119.84, QED 0.45
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: UBWIPQLTJURLSV-FHWLQOOXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.03, ALogP 3.4, HBA 8, HBD 3, PSA 108.84, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCC2CN(C)CCO2)cc1Cl
InChIKey: CFQCGXUAGOJKPS-ZENAZSQFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.02, ALogP 1.77, HBA 9, HBD 3, PSA 112.08, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc(OCc2ccccn2)nc1NCc1ccc(OC)c(Cl)c1
InChIKey: DVGXDHKUBCCFFC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of dog lungs PDE5 using [3H]cGMP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.88, ALogP 3.9, HBA 8, HBD 1, PSA 95.46, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1
InChIKey: KBMWPOLIYQYLRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.93, ALogP 4.39, HBA 7, HBD 0, PSA 82.04, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Nc2ncccc2-c2ncnc3[nH]cnc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OPIIBVGNKWURBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.89, ALogP 6.47, HBA 6, HBD 4, PSA 120.51, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: STTDIXQHJWIPKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 538.92, ALogP 6.78, HBA 6, HBD 4, PSA 120.51, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Nc2ncccc2-c2ncnc3[nH]cnc23)c1
InChIKey: YPZDKTXOVIBNTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 509.88, ALogP 6.08, HBA 6, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: WQRFPBBFVQEFCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 523.91, ALogP 6.39, HBA 6, HBD 3, PSA 108.48, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: VEAGMIRFBPBOSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 489.46, ALogP 5.74, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: VCGDGUIMJHDFOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.55, ALogP 5.84, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: SKZJSARUKPUIFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 0.717 nM (pChEMBL 9.140000343322754)
Descriptors: MW 446.47, ALogP 4.59, HBA 7, HBD 3, PSA 132.27, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: BJRDHINFCGGDPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 439.45, ALogP 4.86, HBA 6, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)ccc1Cl
InChIKey: CJHJDHMTGXCQIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 469.94, ALogP 5.68, HBA 6, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: CBWHWLUSSFEGLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.91, ALogP 5.37, HBA 6, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(Br)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: DVMPNCIXUVJTKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 534.81, ALogP 6.14, HBA 6, HBD 3, PSA 108.48, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: QEJNTUKPRFPRBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 489.46, ALogP 5.74, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1
InChIKey: RDALVTOYVIWLPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 544.32, ALogP 6.74, HBA 6, HBD 3, PSA 108.48, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1
InChIKey: KEWAGIYMGOBSQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 509.88, ALogP 6.08, HBA 6, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): CC(C)c1cccc(NC(=O)c2ccc(Cl)c(Nc3ncccc3-c3ncnc4[nH]cnc34)c2)c1
InChIKey: VINDXEHBECAULT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.96, ALogP 6.19, HBA 6, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1
InChIKey: SMPZSQIXFODPDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.77, ALogP 6.37, HBA 6, HBD 3, PSA 108.48, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1
InChIKey: PQJNDAWDFNEYOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 527.87, ALogP 6.22, HBA 6, HBD 3, PSA 108.48, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Nc2ncccc2-c2ncnc3[nH]cnc23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VJCGQSIIVIDIRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.88, ALogP 6.08, HBA 6, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: QMMVAJULMXHTAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 523.91, ALogP 6.39, HBA 6, HBD 3, PSA 108.48, QED 0.25
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1
InChIKey: HNXRZHIUZWTFDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 427.53, ALogP 5.36, HBA 7, HBD 0, PSA 84.46, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: LGVMMZRPBJAHAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.48, ALogP 3.74, HBA 9, HBD 0, PSA 110.76, QED 0.34
Compound (SMILES): COC(=O)CCCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIKey: SUDJHIINMKXUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 445.5, ALogP 4.13, HBA 9, HBD 0, PSA 110.76, QED 0.31
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccccc3)c2n1
InChIKey: DCJJUWTYVQFMDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.49, ALogP 4.83, HBA 7, HBD 0, PSA 84.46, QED 0.39
Compound (SMILES): O=C(c1ccccc1)n1c2ccccc2c2nnc(SCc3ccccc3[N+](=O)[O-])nc21
InChIKey: XRNVPANNLDYYFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.47, ALogP 4.87, HBA 8, HBD 0, PSA 103.81, QED 0.22
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3)c2n1
InChIKey: HBTRBGWIJHBVRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.48, ALogP 4.97, HBA 7, HBD 0, PSA 84.46, QED 0.37
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIKey: MMVCSYSTEPCHTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.48, ALogP 5.85, HBA 7, HBD 0, PSA 84.46, QED 0.29
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3C(F)(F)F)c2n1
InChIKey: WZICSLPEAIAEJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 507.47, ALogP 5.99, HBA 7, HBD 0, PSA 84.46, QED 0.22
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(OC(F)(F)F)cc3)c2n1
InChIKey: NMJAKBRUZRZHTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 505.48, ALogP 5.73, HBA 8, HBD 0, PSA 93.69, QED 0.28
Compound (SMILES): CN(C)c1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1
InChIKey: CPRKGLDIPQAACJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.55, ALogP 4.9, HBA 8, HBD 0, PSA 87.7, QED 0.34
Compound (SMILES): COc1ccc(C(=O)n2c3ccccc3c3nnc(SCc4ccccc4C#N)nc32)cc1OC
InChIKey: CCRPWWXLGLLKJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.54, ALogP 4.85, HBA 9, HBD 0, PSA 102.92, QED 0.32
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1
InChIKey: DGNXZYVSYSEDGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 411.45, ALogP 4.42, HBA 8, HBD 0, PSA 97.6, QED 0.4
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIKey: DRIBOKZNLIGADO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.43, ALogP 3.82, HBA 9, HBD 0, PSA 110.49, QED 0.41
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)N3CCOCC3)c2n1
InChIKey: OZWSBDDIROSNIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.49, ALogP 3.44, HBA 8, HBD 0, PSA 96.93, QED 0.46
Compound (SMILES): COc1ccc(-c2cnco2)cc1
InChIKey: WWTDBJIWQKDBSY-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q95XG9
Assay: Inhibition of Caenorhabditis elegans DAO incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 2.35, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Oc1ccc(-c2cnco2)cc1
InChIKey: DKJOJWMIGCSJKJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q95XG9
Assay: Inhibition of Caenorhabditis elegans DAO incubated for 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 2.05, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: MXZCYVQMFRKLKM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.33, ALogP 3.53, HBA 5, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: LUHJTZQBKQQNIT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.43, ALogP 3.46, HBA 6, HBD 2, PSA 111.53, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: WCQQOAFZCDVMEP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.36, ALogP 4.75, HBA 6, HBD 1, PSA 104.97, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: HNFUPLJEUVTDOT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 540.45, ALogP 4.69, HBA 7, HBD 1, PSA 108.21, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
InChIKey: SSLOWHLLWHTKDK-WEVVVXLNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.45, ALogP 3.57, HBA 6, HBD 2, PSA 118.64, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O
InChIKey: CJPQKDCNIAERJN-SUQGKYDKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.43, ALogP 1.86, HBA 5, HBD 3, PSA 121.44, QED 0.49
Compound (SMILES): CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIKey: IZDGDSURTWKPSK-HKBUGEINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.49, ALogP 1.97, HBA 6, HBD 4, PSA 133.47, QED 0.34
Compound (SMILES): CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1
InChIKey: SRZWDJLAFGSPHH-ALOLOFKDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.41, ALogP 1.88, HBA 5, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: DNXZIJKGPFJRAA-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.43, ALogP 3.48, HBA 6, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1O[C@@H]1CCNC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: DNXZIJKGPFJRAA-LLVKDONJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.43, ALogP 3.48, HBA 6, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: FTEJBTVRJIRRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.45, ALogP 3.87, HBA 6, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OC1CCCCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: QVAKUYTZVMRSAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP 5.45, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): O=C(Nc1cnccc1OC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: LRPIEIXQEJCTBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.44, ALogP 4.29, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1OCC1CCOCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: NHIRQUMDHFNSGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 431.46, ALogP 4.54, HBA 6, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(Nc1cnccc1O[C@H]1CC[C@H](O)CC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: MQUXRVLSWBLTHR-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.46, ALogP 4.42, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1O[C@H]1CCNC1
InChIKey: QSNACFYJEZLGIS-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.44, ALogP 3.06, HBA 7, HBD 3, PSA 102.16, QED 0.59
Compound (SMILES): Fc1ccccc1-c1cccc(CNc2cnccc2OC2CCNCC2)n1
InChIKey: ZWJAIKDUVQVDKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.45, ALogP 4.03, HBA 5, HBD 2, PSA 59.07, QED 0.68
Compound (SMILES): Fc1cccc(F)c1-c1cccc(CNc2cnccc2OC2CCNCC2)n1
InChIKey: BACDVSQDOPKJRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.44, ALogP 4.16, HBA 5, HBD 2, PSA 59.07, QED 0.66
Compound (SMILES): O=C(Nc1cnccc1OC1CCNCC1)c1cccc(-c2c(F)cccc2F)n1
InChIKey: MOYQBNCJLIJEOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.42, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): Fc1cccc(F)c1-c1nc2c(Nc3cnccc3O[C@H]3CCNC3)cccc2s1
InChIKey: XCOFVVDVCWPAKU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.48, ALogP 5.12, HBA 6, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): Fc1cccc(F)c1-c1nc(-c2ccc3nccc(N4CCNCC4)c3c2)cs1
InChIKey: HDECOLDRAJGUTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.48, ALogP 4.71, HBA 5, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2csc(-c3c(F)cccc3F)n2)cc1
InChIKey: XWXBLHXNAPSBRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.33, ALogP 3.85, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1csc(-c2c(F)cccc2F)n1
InChIKey: KCAOZWGHCAZVLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncnc(NCCO)c23)cc1
InChIKey: PSBYBDMPXANZIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 297.32, ALogP 1.13, HBA 5, HBD 4, PSA 116.92, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(Cl)cc2)no1
InChIKey: FXJDMIFQFRNYJV-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 361.87, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccccc2)no1
InChIKey: FTDHOAGOSGYTGE-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.46, ALogP 3.97, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccc(Cl)cc2)no1
InChIKey: DKPYBBZNCJNYOY-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.9, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C2CC2)no1
InChIKey: LCFVUWYRHYNMJZ-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.4, ALogP 2.93, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CC2)no1
InChIKey: AJQXBGMQGOBICG-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 305.42, ALogP 3.18, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(C)CN1CCCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1
InChIKey: XTBJGGIGUILIIK-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins
Measurement: EC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.44, ALogP 3.42, HBA 4, HBD 1, PSA 58.37, QED 0.93