lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: QHLAYGNASDWVQD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 362.51, ALogP 6.54, HBA 4, HBD 1, PSA 59.92, QED 0.19
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1
InChIKey: LACDBVIAHDBHQZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.54, ALogP 6.93, HBA 4, HBD 1, PSA 59.92, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: TZKNCCSAQUKSHR-LFIBNONCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: QJZVEQAWKFWLAR-SFQUDFHCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 284.32, ALogP 3.67, HBA 4, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cn3cc([123I])ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-KIWWSDKQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to A beta-amyloid plaque (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OC(C)C2
InChIKey: XDXXFKBJGQZICX-JANGERMGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.45, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OC(C)C2C
InChIKey: RWJYFOPTQIOOKN-NODKNVJMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.48, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C=CC(C)c1ccc(O)c2c1C[C@@H]1c3c(cccc3-2)CCN1CCC
InChIKey: KSNGTHPFFNAGNV-YQYDADCPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.48, ALogP 5.21, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC1Cc2ccc3c(c2O1)-c1cc(O)cc2c1[C@@H](C3)N(C)CC2
InChIKey: ABIBRCKITSKLRK-DFDFJRDNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.39, ALogP 3.47, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SFUQQFCQTWFNCK-DWUUFFTHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1608.87
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NKIFGHBNGLOVRK-CTDCWWKWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1650.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NOBFZHFZGYXQAM-ZNXZROCSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 3113.38
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: LUFFKVJCMJDOBT-ZXCMXKESSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1207.45
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)NCCCCCCCC(=O)O)CCN(CC(=O)NCCCCCCCC(=O)O)CCN(CC(=O)NCCCCCCCC(=O)O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NJVRLOBJWYYGLD-RDSZNQHJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 4507 nM (pChEMBL 5.349999904632568)
Descriptors: MW 2032.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: ZXCRLRUFCZEWGK-KWXNSKGGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1221.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YTUIMLMBFRHNIB-UMGAQBNVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1222.46
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(Br)C1
InChIKey: UTBUAVFDYQHIGH-RKDXNWHRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membrane
Measurement: Ki = 0.208 nM (pChEMBL 9.680000305175781)
Descriptors: MW 269.14, ALogP 1.58, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): c1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: CXJLWJAYGMWLRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 243.31, ALogP 2.11, HBA 4, HBD 0, PSA 32.51, QED 0.77
Compound (SMILES): CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: AZPCJFGZZMKYRM-BSUDQKQGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 5190 nM (pChEMBL 5.284999847412109)
Descriptors: MW 468.5, ALogP 4.03, HBA 5, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1
InChIKey: ZHIFBXYCMMXVQR-BCDXTJNWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 504.48, ALogP 4.62, HBA 5, HBD 0, PSA 50.6, QED 0.52
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1
InChIKey: KYCWFOMNQICMSP-XQLXZJNDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 528.58, ALogP 4.41, HBA 6, HBD 1, PSA 70.83, QED 0.47
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1
InChIKey: ARKYOPPYXOUDRK-REPLKXPHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 480.53, ALogP 3.44, HBA 6, HBD 1, PSA 70.83, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1
InChIKey: OESYZUDMMHZRJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 575.3, ALogP 4.64, HBA 7, HBD 0, PSA 72.08, QED 0.35
Compound (SMILES): CCN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1
InChIKey: WMNAMKNVBFHJCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 589.33, ALogP 5.03, HBA 7, HBD 0, PSA 72.08, QED 0.32
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
InChIKey: ASYAFQUAVQFPCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 637.37, ALogP 6.21, HBA 7, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: MWTZCFJNLSERPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 671.81, ALogP 6.86, HBA 7, HBD 0, PSA 72.08, QED 0.2
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: JRKKPUUEFZKYLN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 706.26, ALogP 7.52, HBA 7, HBD 0, PSA 72.08, QED 0.18
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)CC2)c1C
InChIKey: QSHXMEXBVNBLOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 665.42, ALogP 6.83, HBA 7, HBD 0, PSA 72.08, QED 0.2
Compound (SMILES): Cc1nc2c(s1)Cc1cccc(OCP(=O)(O)O)c1-2
InChIKey: DLAWXUQOWZHAQZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 297.27, ALogP 2.54, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): O=P(O)(O)COc1cccc2c1-c1nc(Cl)sc1C2
InChIKey: DSVKVQVEGZNESX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 317.69, ALogP 2.88, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): O=P(O)(O)COc1cccc2c1-c1nc(Br)sc1C2
InChIKey: LBMVGDXARSKAAT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.14, ALogP 2.99, HBA 4, HBD 2, PSA 79.65, QED 0.7
Compound (SMILES): O=P(O)(O)COc1cccc2c1-c1ncsc1C2
InChIKey: SMDILGWFXDZUOB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.25, ALogP 2.23, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): Cc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
InChIKey: FTRHUXRCCTYSFE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.27, ALogP 2.54, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): CCc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
InChIKey: LIEXZPLBCTUKLN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 311.3, ALogP 2.79, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCC=O)C(=O)O1
InChIKey: LCYCCEPOCDPASB-XNTDXEJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.44, ALogP 2.72, HBA 6, HBD 1, PSA 89.9, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCC=O)C(=O)O1
InChIKey: JGLVKZVWVLTNNE-XMHGGMMESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.55, ALogP 4.28, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCC=O)C(=O)O1
InChIKey: JKDUVZYWQSNQHL-PTGBLXJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 466.66, ALogP 5.84, HBA 6, HBD 1, PSA 89.9, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/CCCCCCCCCCCCCCC=O)C(=O)O1
InChIKey: JKDUVZYWQSNQHL-NKFKGCMQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 466.66, ALogP 5.84, HBA 6, HBD 1, PSA 89.9, QED 0.12
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(Cl)n(-c2ccccc2)c1Cl
InChIKey: NBLDWPZCYAEJHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.31, ALogP 4.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C1CCCCC1
InChIKey: HIGMKCMBOFFCOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.53, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CO)cc1
InChIKey: BNTDWNVWYDBRAW-VKINHPFQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.53, ALogP 4.52, HBA 3, HBD 3, PSA 60.69, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CNCc2ccc(C#C[C@]3(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@@]93C)cc2)O[C@@H]8CNCc2ccc(C#C[C@]3(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@@]83C)cc2)O[C@@H]7CNCc2ccc(C#C[C@]3(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@@]73C)cc2)O[C@@H]6CNCc2ccc(C#C[C@]3(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]63C)cc2)O[C@@H]5CNCc2ccc(C#C[C@]3(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]53C)cc2)O[C@@H]4CNCc2ccc(C#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2)cc1
InChIKey: ARINDAGVLMOPTF-WEPDJWHQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 3819.73
Compound (SMILES): N#Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: NWORYBJOARBGRJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.83, ALogP 5.04, HBA 5, HBD 1, PSA 88.15, QED 0.5
Compound (SMILES): O=C(COc1ccccc1F)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: RPKUSUNFXKQAES-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.81, ALogP 5.3, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: YERHZHAAROTWLN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: RFJOLMNUGGZMGG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 4396 nM (pChEMBL 5.360000133514404)
Descriptors: MW 423.81, ALogP 5.07, HBA 6, HBD 1, PSA 107.5, QED 0.34
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1
InChIKey: PTSGMSGUJKKSLK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.Cl
InChIKey: NOOWHGPOAPZGJH-NDJAJSKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: UBTYLBWWUJWWMS-WZADYDTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 443.61, ALogP 5, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: DYKMIUZGUZOCLG-BBVDWZSWSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.64, ALogP 5.39, HBA 5, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)Cc1ccccc1)c1ccccc1.Cl
InChIKey: NUZPOSKBBWWLHH-IIBFRMEYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 491.65, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: AIEVCSUZILYYSA-QGOAFFKASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 298.34, ALogP 4.06, HBA 4, HBD 1, PSA 59.92, QED 0.5
Compound (SMILES): CCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: BRPRTDQSLVFYMR-XMHGGMMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.37, ALogP 4.45, HBA 4, HBD 1, PSA 59.92, QED 0.36
Compound (SMILES): CCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: RMGKIVHTNJBERM-HMMYKYKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 326.4, ALogP 4.84, HBA 4, HBD 1, PSA 59.92, QED 0.33
Compound (SMILES): CCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: HNESYIHKTKWBMV-LTGZKZEYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.42, ALogP 5.23, HBA 4, HBD 1, PSA 59.92, QED 0.29
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: QGTJCMKYCHZBTK-OQKWZONESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.45, ALogP 5.62, HBA 4, HBD 1, PSA 59.92, QED 0.26
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: BALHAPBNIAUXLM-PTGBLXJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 368.48, ALogP 6.01, HBA 4, HBD 1, PSA 59.92, QED 0.23
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(F)cc4c(=O)c1c23
InChIKey: FHMKFFXXWVASCK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.35, ALogP 1.95, HBA 6, HBD 1, PSA 62.53, QED 0.58
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23
InChIKey: QINHEPKQDJYFDS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 386.25, ALogP 2.57, HBA 6, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCCO)ccc3nnn2c31
InChIKey: PDYNQTGGQXCZHQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 324.34, ALogP 1.64, HBA 7, HBD 2, PSA 88.75, QED 0.43
Compound (SMILES): O=c1c2ccccc2n2nnc3ccc(NCCCO)c1c32
InChIKey: YWXVBFULQOWJJF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 294.31, ALogP 1.63, HBA 6, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): O=c1c2cc(Br)ccc2n2nnc3ccc(NCCCO)c1c32
InChIKey: YCZLHJGXROGZPS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 373.21, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.42
Compound (SMILES): Fc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: CNFWMFUCRRCFNB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 261.3, ALogP 2.25, HBA 4, HBD 0, PSA 32.51, QED 0.79
Compound (SMILES): Clc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: DYSMQUAVJOMJKD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 277.75, ALogP 2.77, HBA 4, HBD 0, PSA 32.51, QED 0.8
Compound (SMILES): Brc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: VGGIXTMKNTVMSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 322.21, ALogP 2.87, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: GCMUORFKRVZJNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 257.34, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.79
Compound (SMILES): Cc1ccc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: AJQZLGNJRZQIRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 257.34, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.79
Compound (SMILES): c1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: HIWIXUJADKOVEP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2cn1
InChIKey: CEKDIBLPETYROS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: VAVBDQVWHLBYKB-FICVDOATSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 4590 nM (pChEMBL 5.3379998207092285)
Descriptors: MW 410.42, ALogP 3.22, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCCCC1
InChIKey: GTJMZPYQGHCWCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 515.83, ALogP 5.77, HBA 6, HBD 0, PSA 68.84, QED 0.34
Compound (SMILES): O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2ncccn2)CC1
InChIKey: CAZKVJJPCLXPPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 639.35, ALogP 5, HBA 9, HBD 0, PSA 97.86, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1
InChIKey: QDFRDIVRWMYVNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 540.85, ALogP 3.98, HBA 7, HBD 0, PSA 72.08, QED 0.38
Compound (SMILES): CCN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)CC1
InChIKey: HIBVTHWSYLZIGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 554.88, ALogP 4.37, HBA 7, HBD 0, PSA 72.08, QED 0.35
Compound (SMILES): O=P(O)(O)COc1ccc(F)c2c1-c1ncsc1C2
InChIKey: QROBGDDFWSODBL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 301.24, ALogP 2.37, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): O=P(O)(O)COc1ccc(Cl)c2c1-c1ncsc1C2
InChIKey: CLBHLVFYJOHEMD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.69, ALogP 2.88, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): Cc1cc(OCP(=O)(O)O)c2c(c1C)Cc1scnc1-2
InChIKey: JTFFQXHTTCRMPG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 2.85, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): O=P(O)(O)COc1cc(F)c(F)c2c1-c1ncsc1C2
InChIKey: RXEOTIDNKYYJQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.22, ALogP 2.51, HBA 4, HBD 2, PSA 79.65, QED 0.73
Compound (SMILES): O=P(O)(O)COc1ccc(-c2ccccc2)c2c1-c1ncsc1C2
InChIKey: VLCALSLBDDNHOA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.34, ALogP 3.9, HBA 4, HBD 2, PSA 79.65, QED 0.54
Compound (SMILES): O=P(O)(O)COc1ccc(-c2ccccn2)c2c1-c1ncsc1C2
InChIKey: OARGGSAUIUELQS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.33, ALogP 3.29, HBA 5, HBD 2, PSA 92.54, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCC(=O)O)C(=O)O1
InChIKey: TZEOOHWDASEHEY-OQKWZONESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 482.66, ALogP 5.73, HBA 6, HBD 2, PSA 110.13, QED 0.15
Compound (SMILES): COC(=O)CCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: GHZBPZPKBOOXNX-XNTDXEJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 384.47, ALogP 2.69, HBA 7, HBD 1, PSA 99.13, QED 0.27
Compound (SMILES): COC(=O)CCCCCCCCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: HDWICMYJUIDXOY-PTGBLXJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.69, ALogP 5.81, HBA 7, HBD 1, PSA 99.13, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCOC=O)C(=O)O1
InChIKey: UZGAPHRJFIOTIP-HKOYGPOVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.69, ALogP 5.81, HBA 7, HBD 1, PSA 99.13, QED 0.07
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(F)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HRUYZDJOLIPWLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.37, ALogP 2.9, HBA 5, HBD 2, PSA 89.65, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(I)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: KRICMVKKVCDVBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 504.28, ALogP 3.37, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: AQXIMVWUURMKKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.28, ALogP 3.52, HBA 5, HBD 2, PSA 89.65, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(N)cc1
InChIKey: FQPSDHHNLDJLLV-JMTTVTNBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.52, ALogP 4.61, HBA 3, HBD 3, PSA 66.48, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
InChIKey: LXESHIPCIIXEDS-GTZBIZLUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1518.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9Cn2cc([C@]3(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@@]93C)nn2)O[C@@H]8Cn2cc([C@]3(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@@]83C)nn2)O[C@@H]7Cn2cc([C@]3(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@@]73C)nn2)O[C@@H]6Cn2cc([C@]3(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]63C)nn2)O[C@@H]5Cn2cc([C@]3(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]53C)nn2)O[C@@H]4Cn2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)nn2)nn1
InChIKey: ZMGYCBZCGUWFKB-JTHXQFIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 3398.98
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(C[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)nn1
InChIKey: CFNMQQBDOSHKJA-WGCBWCQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1456.41
Compound (SMILES): Cn1cc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)nn1
InChIKey: KJXJHGUHVNUTEK-FJWRRNOESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.47, ALogP 3.26, HBA 5, HBD 2, PSA 71.17, QED 0.83
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: GJUHUIXJLZINMA-MJCUULBUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 310.44, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=CC1=C(C=C(C)C)C(c2cccc(C(=O)Oc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@@]4(C)[C@H]3CC[C@@]4(O)c3cn(C[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CCn4cc([C@]5(O)CC[C@H]%11[C@@H]%12CCc%13cc(O)ccc%13[C@H]%12CC[C@@]%115C)nn4)O[C@@H]%10Cn4cc([C@]5(O)CC[C@H]%10[C@@H]%11CCc%12cc(OC(=O)c%13cccc(C%14c%15cc(C)c(N(C)C)cc%15Cc%15cc(N(C)C)c(C)cc%15%14)c%13C(=O)O)ccc%12[C@H]%11CC[C@@]%105C)nn4)O[C@@H]9Cn4cc([C@]5(O)CC[C@H]9[C@@H]%10CCc%11cc(OC(=O)c%12cccc(C%13c%14cc(C)c(N(C)C)cc%14Cc%14cc(N(C)C)c(C)cc%14%13)c%12C(=O)O)ccc%11[C@H]%10CC[C@@]95C)nn4)O[C@@H]8Cn4cc([C@]5(O)CC[C@H]8[C@@H]9CCc%10cc(OC(=O)c%11cccc(C%12c%13cc(C)c(N(C)C)cc%13Cc%13cc(N(C)C)c(C)cc%13%12)c%11C(=O)O)ccc%10[C@H]9CC[C@@]85C)nn4)O[C@@H]7Cn4cc([C@]5(O)CC[C@H]7[C@@H]8CCc9cc(OC(=O)c%10cccc(C%11c%12cc(C)c(N(C)C)cc%12Cc%12cc(N(C)C)c(C)cc%12%11)c%10C(=O)O)ccc9[C@H]8CC[C@@]75C)nn4)O[C@@H]6Cn4cc([C@]5(O)CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9cccc(C%10C(/C=C(\C)N(C)C)=C(C=C)Cc%11cc(N(C)C)c(C)cc%11%10)c9C(=O)O)ccc8[C@H]7CC[C@@]65C)nn4)nn3)c2C(=O)O)c2cc(C)c(N(C)C)cc2C1
InChIKey: YIPWQVUQCAVRIP-WKEVVRDLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 6017.23
Compound (SMILES): CCN/C=C/C1=C(C=C(C)C)C(c2ccccc2C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@@]3(O)c2cn(C[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10Cn3cc([C@]4(O)CC[C@H]%10[C@@H]%11CCc%12cc(OC(=O)c%13ccccc%13C%13c%14cc(C)c(NCC)cc%14Cc%14cc(NCC)c(C)cc%14%13)ccc%12[C@H]%11CC[C@@]%104C)nn3)O[C@@H]9CCn3cc([C@]4(O)CC[C@H]9[C@@H]%10CCc%11cc(OC(=O)c%12ccccc%12C%12c%13cc(C)c(NCC)cc%13Cc%13cc(NCC)c(C)cc%13%12)ccc%11[C@H]%10CC[C@@]94C)nn3)O[C@@H]8Cn3cc([C@]4(O)CC[C@H]8[C@@H]9CCc%10cc(OC(=O)c%11ccccc%11C%11c%12cc(C)c(NCC)cc%12Cc%12cc(NCC)c(C)cc%12%11)ccc%10[C@H]9CC[C@@]84C)nn3)O[C@@H]7Cn3cc([C@]4(O)CC[C@H]7[C@@H]8CCc9cc(OC(=O)c%10ccccc%10C%10c%11cc(C)c(NCC)cc%11Cc%11cc(NCC)c(C)cc%11%10)ccc9[C@H]8CC[C@@]74C)nn3)O[C@@H]6Cn3cc([C@]4(O)CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9C9c%10cc(C)c(NCC)cc%10Cc%10cc(NCC)c(C)cc%109)ccc8[C@H]7CC[C@@]64C)nn3)O[C@@H]5Cn3cc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(OC(=O)c8ccccc8C8c9cc(C)c(NCC)cc9Cc9cc(NCC)c(C)cc98)ccc7[C@H]6CC[C@@]54C)nn3)nn2)c2cc(C)c(NCC)cc2C1
InChIKey: QRLPADUALHAGOB-UAUFJFLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at ERalpha in human Ishikawa cells assessed as stimulation of alkaline phosphatase activity after 4 days by microplate scanning spectrophotometry
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 6190.76
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: JQXFBAGVXOGSNK-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.34, ALogP 2.48, HBA 6, HBD 2, PSA 83.31, QED 0.39
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: MISJWMBJLVUJBP-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: VVKJEVDMIQNHQM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 446.81, ALogP 6.18, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: YDGOIZHDNCGKKJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.26, ALogP 5.82, HBA 4, HBD 1, PSA 64.36, QED 0.45
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccc2ccccc12)c1ccccc1.Cl
InChIKey: VLRKCTKJWUHZQM-DFCPDPMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: GOOXRXVIMOMQCL-LYBHJNIJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 382.5, ALogP 6.4, HBA 4, HBD 1, PSA 59.92, QED 0.2
Compound (SMILES): CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: LFWYEOAFEYYRNZ-LKUDQCMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 396.53, ALogP 6.79, HBA 4, HBD 1, PSA 59.92, QED 0.18
Compound (SMILES): CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: FLKKARBXCBZFGH-YYADALCUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 410.56, ALogP 7.18, HBA 4, HBD 1, PSA 59.92, QED 0.16
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: PWJXRFMNTHWART-HPNDGRJYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.59, ALogP 7.57, HBA 4, HBD 1, PSA 59.92, QED 0.14
Compound (SMILES): CCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: JBFVSWZJDRXKMC-WOJGMQOQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.31, ALogP 3.81, HBA 4, HBD 1, PSA 59.92, QED 0.52
Compound (SMILES): COc1ccc(Nc2ccc3nnn4c5ccccc5c(=O)c2c34)cc1
InChIKey: BOWWHPIEOBHQRB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.36, ALogP 3.59, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CC(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23
InChIKey: ZYSCHAZRRGTUHD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 306.37, ALogP 3.29, HBA 5, HBD 1, PSA 59.29, QED 0.59