lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1
InChIKey: KORAEYDOYHOKIN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.54, ALogP 4.75, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1
InChIKey: CHJMEHVGESAPSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 330.42, ALogP 4.63, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: JQDLRYPRLMZWFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.5, ALogP 4.91, HBA 3, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)CCC2)cc1
InChIKey: UJLUSLDRZONCSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 328.43, ALogP 3.68, HBA 3, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): CCCS(=O)(=O)N(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)CC(C)C
InChIKey: BREMXOULYOZQBW-MVNQZMKCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.69, ALogP 3.96, HBA 7, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCCC2c1c[nH]cn1
InChIKey: ITBAOQCXPVCRHN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1c[nH]cn1
InChIKey: PIXGULLHGNRWSP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCN(CCc1ccc(N/C(S)=N/c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: GUYDMNDOMIQYML-GDLZYMKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 713.86, ALogP 8.21, HBA 8, HBD 5, PSA 123.85, QED 0.05
Compound (SMILES): Cc1ccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIKey: CHWRGRHMWONZIO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue type plasminogen activator using S-2444
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.79, ALogP 3.77, HBA 2, HBD 2, PSA 77.29, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: RJODTPBPYVAHPU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue type plasminogen activator using S-2444
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 326.79, ALogP 3.47, HBA 3, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIKey: MOZIDBOJSUCARX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.79, ALogP 3.47, HBA 3, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)c3ccccc3)c2)[nH]1
InChIKey: VXPWQNBKEIVYIS-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: NWSAYVRIVCMZMG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 1.7, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CC(c1cccc(NS(C)(=O)=O)c1)c1c[nH]cn1
InChIKey: IWONXIRFWXSVPH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 1.93, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChIKey: HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta assessed as inhibition of phenylephrine-indued contraction
Measurement: Kd = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.37, ALogP 2.07, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: OZYPBNOVYCOQTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.56, ALogP 6.85, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: COQODEDNXXUZIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 396.53, ALogP 6.63, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cl)c2c1CCCC2c1c[nH]cn1
InChIKey: UXPUUJJDEGBYQL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 325.82, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster cloned Alpha-1B adrenergic receptor; value ranges from (0.76 -1.0)
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): C1=C(c2cccnn2)C2CC[C@H](CC1)N2
InChIKey: VXTZUYSBQCAVOJ-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Fc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: BDAXZXFUBNVUET-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.54, ALogP 5.48, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): Fc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: LXFFIMKFWKBJDA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 451.54, ALogP 5.48, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c2c1CCCC2c1c[nH]cn1
InChIKey: VSARTHVTGRSGOA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.39, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Cc1ccc(NS(C)(=O)=O)c2c1C(c1c[nH]cn1)CCC2
InChIKey: KOIYXDHDIOIQBW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.56, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1ccc(NS(C)(=O)=O)c2c1C(c1c[nH]cn1)CCC2
InChIKey: MUFWYWFGOOLYRC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CCCN(CCc1ccc(N)cc1)C1CCc2c(O)cccc2C1
InChIKey: SPMVURQMVHUPOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 324.47, ALogP 3.79, HBA 3, HBD 2, PSA 49.49, QED 0.79
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human D5 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: NCPSKDPNGOBXLE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): Clc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: BGBCDCFUTSISNI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of secretion of radiolabeled serotonin from washed human platelets stimulated by 1 nM thrombin
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: ROKLPPRTPHAGFK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 274.19, ALogP 2.03, HBA 2, HBD 4, PSA 115.06, QED 0.4
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1
InChIKey: YDQYCQZPMXCGMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.42, ALogP 3.44, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: CJKGORBZVWDVRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XHPINUDVJRMCQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccsc3C2=O)CC1
InChIKey: OJZIUDCESMPEPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OCCCCCCCCC)C1=O
InChIKey: NOAWUEPRXUWJQT-HHHXNRCGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.77, ALogP 8.46, HBA 6, HBD 1, PSA 89.9, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CC(=O)OC)C1=O
InChIKey: LUUXPJHYFAPQAU-QGZVFWFLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.52, ALogP 4.53, HBA 7, HBD 1, PSA 99.13, QED 0.23
Compound (SMILES): CCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: WDKHTUZNROOQTF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 260.16, ALogP 1.64, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): N=C(N)Nc1nccc2c(-c3ccccc3)cccc12
InChIKey: SENXVTQWBOSOPI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 262.32, ALogP 3.21, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2(O)c1c[nH]cn1
InChIKey: QXDZMDJDFLOFJK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 1.74, HBA 4, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIKey: MTNZVBITSPXYGO-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 0.241 nM (pChEMBL 9.619999885559082)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: LOUSQMWLMDHRIK-ZYMOGRSISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC)C1=O
InChIKey: MIOWTSJZONOMQI-LJQANCHMSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.55, ALogP 5.34, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)C1CCc2c(O)cccc2C1
InChIKey: GAJLCVIQCPUCOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 487.56, ALogP 5.39, HBA 8, HBD 2, PSA 117.56, QED 0.24
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)C1
InChIKey: PAOQGQGDDFSBTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 510.35, ALogP 4.96, HBA 8, HBD 2, PSA 117.56, QED 0.29
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CCC2)cc1
InChIKey: SEOHAKCJVHNLFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.84, ALogP 4.08, HBA 2, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): CC#CCON=C1CC2CCC(C1)N2C
InChIKey: NZHRINUKCMUQBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was evaluated for its ability to inhibit [3H]NMS binding to Muscarinic acetylcholine receptor in submandibular salivary gland
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.29, ALogP 1.64, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C1CC2(c3ccccc3-c3ccc(F)cc32)S(=O)(=O)N1
InChIKey: PHSPODFTWJRKAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 303.31, ALogP 1.9, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1
InChIKey: GFOUFGCPXBMGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: LGAZBHZJAUYBTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: GAJLCVIQCPUCOK-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 487.56, ALogP 5.39, HBA 8, HBD 2, PSA 117.56, QED 0.24
Compound (SMILES): CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: GAJLCVIQCPUCOK-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.56, ALogP 5.39, HBA 8, HBD 2, PSA 117.56, QED 0.24
Compound (SMILES): CCC#CCON=C1CC2CCC(C1)N2C
InChIKey: PHSKCENHPVYLFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: The compound was evaluated for its ability to inhibit [3H]NMS binding to Muscarinic acetylcholine receptor in submandibular salivary gland
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 220.32, ALogP 2.03, HBA 3, HBD 0, PSA 24.83, QED 0.4
Compound (SMILES): CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: DARQQJKHXPXSRO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.5, ALogP 4.22, HBA 3, HBD 4, PSA 91, QED 0.4
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity on Coagulation factor X
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): COC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: QBGRLRJVZIAFPH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone in radioligand binding assay
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 271.32, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: KOJOODSKKCAJQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C1CC2(c3cc(F)ccc3-c3ccc(F)cc32)S(=O)(=O)N1
InChIKey: DRGSCTUTYDUOTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 321.3, ALogP 2.04, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)cc2c1CCCC2c1c[nH]cn1
InChIKey: WOXNVRYEUPHYNH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1ccc2c(c1NS(C)(=O)=O)CCCC2c1c[nH]cn1
InChIKey: QGXJILYAOYCYBQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
InChIKey: RMRXQQJMELOBDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HOWTZHBAEIAYRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 246.14, ALogP 1.25, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: IRYOZLKMXHUGKP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.11, ALogP 0.86, HBA 2, HBD 4, PSA 115.06, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): Clc1cccc2cc[nH]c12
InChIKey: WMYQAKANKREQLM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccc(N/C(S)=N/c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)cc2)C1
InChIKey: AAOCWUJDPXXWHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 736.64, ALogP 7.78, HBA 8, HBD 5, PSA 123.85, QED 0.06
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: DFOLAJVGZPYPKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.87, ALogP 4.09, HBA 3, HBD 1, PSA 69.39, QED 0.89
Compound (SMILES): CCCN(CCc1ccc(N/C(S)=N/c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: GUYDMNDOMIQYML-LJAQVGFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 713.86, ALogP 8.21, HBA 8, HBD 5, PSA 123.85, QED 0.05
Compound (SMILES): CCCN(CCc1ccc(N/C(S)=N/c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C1CCc2c(O)cccc2C1
InChIKey: GUYDMNDOMIQYML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 713.86, ALogP 8.21, HBA 8, HBD 5, PSA 123.85, QED 0.05
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: NAUFGSSPDIYNFP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: COHUUYPEYRMWTH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 304.22, ALogP 1.74, HBA 3, HBD 5, PSA 135.29, QED 0.32
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: AYDICYGRWUFLHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 677.74, ALogP 6.36, HBA 10, HBD 1, PSA 137.95, QED 0.09
Compound (SMILES): N#Cc1ccc2cc(NC(=O)c3ccccc3)ccc2c1
InChIKey: JSQZSRPBQIAKNZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): N=C(N)Nc1nccc2c(OCc3ccccc3)cccc12
InChIKey: KMGPZVZUHUMNQX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue type plasminogen activator using S-2444
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.34, ALogP 3.12, HBA 3, HBD 3, PSA 84.02, QED 0.51
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccc(N)cc2)C1
InChIKey: JJKVHQGSRGJOOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.26, ALogP 3.36, HBA 3, HBD 2, PSA 49.49, QED 0.78
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: YGQHJHASKZGUEH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 403.51, ALogP 4.83, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)C1CC1
InChIKey: UVQRVHVFXJDEEN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 317.41, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CC(O)c1ccc2ccnc(N=C(N)N)c2c1
InChIKey: ZLTLKUCDVPEMSE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 230.27, ALogP 1.19, HBA 3, HBD 3, PSA 97.52, QED 0.53
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(Nc1cccc2c1CCCC2c1c[nH]cn1)C(F)(F)F
InChIKey: WNIQCRWLPXLGQD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 309.29, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: YXDUNIOKKMVMKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): N=C(N)Nc1nccc2ccc(-c3ccccc3)cc12
InChIKey: CWQIHWIUGSBVIZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 262.32, ALogP 3.21, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): N=C(N)Nc1nccc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: NMUVTMVQYITLNV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.32, ALogP 2.94, HBA 4, HBD 3, PSA 93.25, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: USEULFDUCIAUCZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 320.42, ALogP 2.1, HBA 3, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): CCCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: OZKFUXZUWPRXHB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 288.22, ALogP 2.42, HBA 2, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): N=C(N)Nc1nccc2ccc(Br)cc12
InChIKey: UUHRNYQTYWJDKL-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue type plasminogen activator using S-2444
Measurement: Ki = 95100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 265.11, ALogP 2.3, HBA 2, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1
InChIKey: IOEQNGHMSGDQQS-ZYCAGONGSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibitory activity against bee secretory Phospholipase A2 enzyme
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 386.53, ALogP 5.31, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: AJNQCCIFRZGSQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: LGWOIOZYYPNONA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: VTRJTXRAOIMSTL-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.53, ALogP 1.99, HBA 7, HBD 2, PSA 109.22, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
InChIKey: MBSMJAHZPVXQCK-HIGJEIRPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.63, ALogP 3.14, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): N=C(N)Nc1nccc2ccc(OCc3ccccc3)cc12
InChIKey: XOCIIIGBOXCOGZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue type plasminogen activator using S-2444
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.34, ALogP 3.12, HBA 3, HBD 3, PSA 84.02, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
InChIKey: FIVWLOUIQSKMNV-XURGJTJWSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibitory activity against bee secretory Phospholipase A2 enzyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.53, ALogP 4.63, HBA 5, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): Oc1c(Br)cccc1Br
InChIKey: SSIZLKDLDKIHEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.91, ALogP 2.92, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CCC1=CC2Cc3nc4cccc(C)c4c(N)c3C(C1)C2
InChIKey: BQFPNTRMMCXTTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CN(c1cccc2c1CCCC2c1c[nH]cn1)S(C)(=O)=O
InChIKey: FVFGLHKVXSNGFR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.27, HBA 3, HBD 1, PSA 66.06, QED 0.95
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1
InChIKey: DDKWYWKPXNAXSP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 319.36, ALogP 2.87, HBA 3, HBD 4, PSA 99.2, QED 0.44
Compound (SMILES): CCC1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: LVNMYQLXKMSQTG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 372.47, ALogP 3.97, HBA 3, HBD 4, PSA 91, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: RCWPAPFNFNQLML-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 344.42, ALogP 3.02, HBA 3, HBD 4, PSA 91, QED 0.43
Compound (SMILES): C1=C(c2ccccn2)C2CC[C@H](CC1)N2
InChIKey: KAFONDJFZVCZCU-NKUHCKNESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)C2CC[C@H](CC1)N2
InChIKey: ZKSVYJMUQUGQPL-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1
InChIKey: CAEFFYSYRJMIGG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.41, ALogP 2.75, HBA 4, HBD 1, PSA 64.15, QED 0.79
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccs1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: BTMGFNYLYGWAKT-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)(F)F)c2c1
InChIKey: WYJBHWYWLATXPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.28, ALogP 3.07, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2c1
InChIKey: OZCONSDLQBPMQO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 332.36, ALogP 2.48, HBA 3, HBD 4, PSA 122.06, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: SHHNTNYQWYJYKN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 317.39, ALogP 3.94, HBA 2, HBD 3, PSA 78.97, QED 0.5