lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
InChIKey: QIKVLLYGCWVAPN-JOSVBSQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1091.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)c1nc2ccccc2[nH]1
InChIKey: QKQBZZDURLHJMJ-WIRXVTQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 597.67, ALogP 2.94, HBA 7, HBD 5, PSA 178.71, QED 0.17
Compound (SMILES): c1cc2cc(N(CC3CCOCC3)C3CCNCC3)ccc2[nH]1
InChIKey: YXAAWHCXAGWLQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.45, ALogP 3.15, HBA 3, HBD 2, PSA 40.29, QED 0.91
Compound (SMILES): N#Cc1ccccc1CN(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: VITWCGUBRNYQIV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): COc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: DVAFTUPEVMCRKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.45, ALogP 3.94, HBA 3, HBD 2, PSA 40.29, QED 0.74
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3cccc(O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: WDVIPJYFOMVESE-PPHZAIPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 526.66, ALogP 3.79, HBA 7, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): COc1nc(NN)c(C#N)c(-c2ccccc2)c1C#N
InChIKey: ZRLOELOLJYGTJE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fusion DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.28, ALogP 1.79, HBA 6, HBD 2, PSA 107.75, QED 0.65
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: BPIZQAAUSWBFNS-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.52, ALogP 2.06, HBA 8, HBD 2, PSA 138.73, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: IGYSMXNFAHTQKV-DNQXCXABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.49, ALogP 4.09, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): Cc1nc(CNC2CCCC2)n(C(C)C)c1-c1ccc(Cl)cc1
InChIKey: UDTDXYWIQKFJME-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.89, ALogP 5.13, HBA 3, HBD 1, PSA 29.85, QED 0.82
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: RORJDCFUMCDAJV-PPHZAIPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 526.66, ALogP 3.79, HBA 7, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: RXMROYPWKDYKEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.8, ALogP 3, HBA 5, HBD 1, PSA 89.26, QED 0.75
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIKey: DONMCIZYEUHXSH-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 357.43, ALogP 2.69, HBA 5, HBD 2, PSA 59.19, QED 0.71
Compound (SMILES): CCn1c(=O)n([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21
InChIKey: RTKAHBPTWDBIEJ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.4, ALogP 2.13, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIKey: XWEOTQVRTMMRCV-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 375.42, ALogP 2.83, HBA 5, HBD 2, PSA 59.19, QED 0.7
Compound (SMILES): CNC[C@@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-GIDGLZBFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCS(=O)(=O)O)CC1
InChIKey: RAVVCCLPZXTGMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.96, ALogP 2.18, HBA 6, HBD 3, PSA 121.96, QED 0.31
Compound (SMILES): CCNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2ccc(F)cc21
InChIKey: IQUFPTOFVDDVOF-UXHICEINSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.46, ALogP 3.08, HBA 5, HBD 2, PSA 59.19, QED 0.67
Compound (SMILES): CCNS(=O)(=O)c1cccc(-c2ccc(CCN3CCC[C@H]3C)cc2)c1
InChIKey: YQBFPGRFUPNGEQ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.53, ALogP 3.68, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCS(=O)(=O)O)cc2ccccc21
InChIKey: MMXOASVHIULOKY-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.56, ALogP 2.2, HBA 6, HBD 2, PSA 108.71, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2CCCCC2)CC1
InChIKey: ZHRNMDMNBHTWSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.03, ALogP 3.78, HBA 5, HBD 2, PSA 70.83, QED 0.45
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: YKXGIMSDZUVCMI-OOSCYNTBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 571.79, ALogP 3.06, HBA 7, HBD 1, PSA 94.96, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIKey: RFAXDYWZHZWHAW-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 420.58, ALogP 5.18, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CC(C)(Cc1cc2cc(OCc3ccccn3)ccc2n1Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIKey: DDAQTTBNRIQGGS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.62, ALogP 6.44, HBA 6, HBD 1, PSA 77.24, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nn1
InChIKey: SCLIQFQTAGFOLX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 594.78, ALogP 7.97, HBA 7, HBD 1, PSA 90.13, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN(C)CCc2c[nH]c3ccccc23)CC1
InChIKey: AEPMXCLJHNXORS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 568.21, ALogP 6.12, HBA 5, HBD 3, PSA 86.62, QED 0.15
Compound (SMILES): CCOC(=O)N1CCN(CCCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1
InChIKey: YFJVXDKQWHEAPD-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.71, ALogP 3.47, HBA 7, HBD 1, PSA 87.12, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: GIGBLIZJFWVMDM-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.73, ALogP 2.27, HBA 7, HBD 1, PSA 94.96, QED 0.55
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCOCC2)cc2ccccc21
InChIKey: DFERKDOBDPAYJI-NUNAXRQHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.63, ALogP 3.03, HBA 6, HBD 1, PSA 66.81, QED 0.68
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CC1
InChIKey: FTYXCZDQFVLWBA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21
InChIKey: UTTJQYGVCBXTDB-RLPLKTQASA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 627.9, ALogP 4.52, HBA 7, HBD 2, PSA 103.75, QED 0.3
Compound (SMILES): CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
InChIKey: AWYSEPZPTVMKBT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.44, ALogP 4.74, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QQXCPIPMLCDOFK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.39, ALogP 2.73, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2ccccc21
InChIKey: PVLJAKPVNWWVDA-WDNDVIMCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.42, ALogP 2.63, HBA 4, HBD 2, PSA 58.95, QED 0.92
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCCC1
InChIKey: NEEISBJRSKJUGD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.51, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNC3)Oc3ccccc32)cc1
InChIKey: GRPWVPMQIZXAHG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2c(Cc3ccccc3)c(=O)n(C)c3ccccc23)cc1
InChIKey: NHXXIZDAZUREHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 31080 nM (pChEMBL 4.510000228881836)
Descriptors: MW 419.5, ALogP 4.21, HBA 5, HBD 0, PSA 65.37, QED 0.45
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCNCC2)c2ccccc21
InChIKey: NLPFCIKDKLFSNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 331.42, ALogP 0.85, HBA 6, HBD 2, PSA 71.3, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)s1
InChIKey: VASQNGVVNSPKTK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCN3CCNCC3)c2c1
InChIKey: QOFZCPVONBYIJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 302.38, ALogP 0.81, HBA 4, HBD 3, PSA 69.39, QED 0.76
Compound (SMILES): CCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: APDRIMSIHRLFQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.81, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)o1
InChIKey: DZGPHYIVALBCKJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.46, ALogP 3.71, HBA 4, HBD 1, PSA 54.71, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1F
InChIKey: WDRJOPIFDXFXRZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C=Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: DXYUWDBNRPUHJY-FXBPSFAMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.34, ALogP 3.06, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)/C(=N/O)C(=O)N2c1ccccc1
InChIKey: PNLHUNUUQFPDCB-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.27, ALogP 2.85, HBA 3, HBD 1, PSA 52.9, QED 0.63
Compound (SMILES): CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LRMIBIGOYIYIOH-RLVOKJKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.52, ALogP 1.3, HBA 7, HBD 2, PSA 96.3, QED 0.71
Compound (SMILES): COc1cc(O)ccc1O
InChIKey: LAQYHRQFABOIFD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 140.14, ALogP 1.11, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): C=CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1cccs1
InChIKey: YZCSONPXVSZCBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 343.48, ALogP 3.93, HBA 4, HBD 1, PSA 36.86, QED 0.85
Compound (SMILES): COc1ccc(C(Sc2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: SFODNIWQXLDPLG-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.86, ALogP 5.63, HBA 3, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): Cc1cc(C)c(N)cc1C
InChIKey: BMIPMKQAAJKBKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 135.21, ALogP 2.19, HBA 1, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): Cc1ccc(N)cc1N
InChIKey: VOZKAJLKRJDJLL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 122.17, ALogP 1.16, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
InChIKey: QFMDFTQOJHFVNR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.26, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1ccc(F)cc1
InChIKey: ALQWAFWJFZROFP-VKAVYKQESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 270.26, ALogP 2.55, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): NC(=S)NNC(N)=S
InChIKey: KCOYHFNCTWXETP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.23, ALogP -1.43, HBA 2, HBD 4, PSA 76.1, QED 0.25
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: DLOJGGLBTWYPMI-CYVLTUHYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 328.3, ALogP 2.42, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): O=C1/C(=N\O)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: SEQDBCBVBUBJTF-VKAVYKQESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.72, ALogP 3.07, HBA 3, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): O=C1/C(=N\O)c2cc(Br)ccc2N1Cc1ccccc1
InChIKey: IMFPKOZSOIBHCF-VKAVYKQESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.17, ALogP 3.17, HBA 3, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)c1ccc(F)cc1Cl
InChIKey: AUZDIOXDMKBXFK-VZNYXHRGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: IC50 = 395.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 613.49, ALogP 5.38, HBA 4, HBD 4, PSA 98.66, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KJPFZGOXSBMBCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 450.59, ALogP 6.95, HBA 2, HBD 4, PSA 86.7, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)/C(=N/O)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIKey: LMGRZPOMTGPBJQ-QNGOZBTKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.3, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): O=C1/C(=N\O)c2ccc(Br)cc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: DFKLBILPQTXXEN-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 407.2, ALogP 3.18, HBA 5, HBD 1, PSA 71.36, QED 0.61
Compound (SMILES): O=C1/C(=N\O)c2ccc(-c3ccccc3)cc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: GXRUPSWWOKZASF-DAFNUICNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.4, ALogP 4.08, HBA 5, HBD 1, PSA 71.36, QED 0.53
Compound (SMILES): CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: JISNDAMZBNGEAC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 228.29, ALogP 3.44, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FUDQLRPZZUAHBX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 242.32, ALogP 3.83, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CCCCN(C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)C1CCCCCC1
InChIKey: ACFPACQQCZIIAG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.07, ALogP 5.78, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2ccnc(-c3ccccc3)n2)CC1
InChIKey: UMPAKYQQDBFQJM-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 469.5, ALogP 1.12, HBA 8, HBD 2, PSA 142.03, QED 0.55
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C
InChIKey: ARBJTFAFEPWZAO-QDSKXPNFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): Cl.NC(N)=N/N=C1\c2cc(Cl)ccc2CC1Sc1nc2ccccc2[nH]1
InChIKey: UETZDYMMAYJWIF-BUGNPGDCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 326.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 370.87, ALogP 2.91, HBA 4, HBD 3, PSA 105.44, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCCC3)n2)cc1
InChIKey: FVPZIQRRQNJUHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 4.56, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): CCOC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIKey: AKQRZCAKTSCFIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 446.48, ALogP 5.85, HBA 5, HBD 1, PSA 80.34, QED 0.42
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCNC(=O)C2)cc1Cl
InChIKey: KDBHWYQEQOHRMN-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.02, ALogP 3.89, HBA 7, HBD 2, PSA 101.96, QED 0.39
Compound (SMILES): C[C@H](Nc1cc(Nc2ccc(F)cc2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: UACCZJJULHSXAC-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 525.85, ALogP 7.6, HBA 4, HBD 2, PSA 49.84, QED 0.25
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: JGMJSXUSHJSLCQ-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.54, ALogP 2.4, HBA 6, HBD 2, PSA 129.14, QED 0.56
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C
InChIKey: FLYYEPGUPIYISO-COPCDDAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.53, ALogP 3.35, HBA 6, HBD 3, PSA 114.12, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@@]1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: VSANFJNPTKNGGX-IBGZPJMESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.4, ALogP 1.4, HBA 5, HBD 3, PSA 115.39, QED 0.73
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1ccc(F)cc1
InChIKey: CHRSFJCSCLETLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.57, ALogP 6.15, HBA 3, HBD 1, PSA 40.51, QED 0.42
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1
InChIKey: YHGNRINQDQUNFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.56, ALogP 4.96, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C(F)F
InChIKey: TXQWUULCESCGAP-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.6, ALogP 6.13, HBA 6, HBD 2, PSA 81.65, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1OC(F)F
InChIKey: JPWPZFYYVIFSAZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 514.6, ALogP 5.79, HBA 7, HBD 2, PSA 90.88, QED 0.3
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: NQEFFJFZHJLVBP-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 524.62, ALogP 3.57, HBA 6, HBD 2, PSA 129.14, QED 0.41
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GGIQKEHIZONYJO-UXPWSPDFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.61, ALogP 1.73, HBA 6, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCCOCC2)C1
InChIKey: SGJZGUFWKZGFBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 505.59, ALogP 3.58, HBA 5, HBD 1, PSA 52.98, QED 0.68
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1
InChIKey: WPBLHQJDLOPHGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.5, ALogP 3.56, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCCC[C@@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(O)(Cc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: ULYMROMDTFMTSD-BWHBYVTHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 773.93, ALogP 4.86, HBA 7, HBD 5, PSA 174.01, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(O)(Cc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: AWVUSGVXGSCEMQ-ZFHGVCKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 817.94, ALogP 4.56, HBA 8, HBD 6, PSA 211.31, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)c1cc(NC(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: FDXVDUYPLMZFSW-SUMVERIOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 698.84, ALogP 4.04, HBA 7, HBD 5, PSA 165.14, QED 0.14
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CN(C(C)C)C(c2ccc(OC)c(OCCCOC)c2)=N1
InChIKey: XSADWEMTXXHHFZ-HJNYFJLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.65, ALogP 3.25, HBA 7, HBD 2, PSA 92.62, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: VNKILQNNNYOVJY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 325.15, ALogP 4.46, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC(Sc1nc3ccccc3s1)/C2=N/N=C(N)N.Cl
InChIKey: SYGNWLIYQZJYLL-RSOFWHLMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.55, ALogP 3.02, HBA 8, HBD 2, PSA 117.34, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1
InChIKey: FFPXRAZWOIIMNJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 531.62, ALogP 4.5, HBA 4, HBD 1, PSA 60.82, QED 0.62
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: ASHJFOIBKHRPEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.94, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: WWBGLWTWNKYXPI-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 374.27, ALogP 4.1, HBA 3, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): COc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1OC
InChIKey: OYLRLTLKAKMCHY-GXDHUFHOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.4, ALogP 2.77, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(c2ccccc2O)CC1
InChIKey: OXKPYWCKPYZUOE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.6, ALogP 5.76, HBA 4, HBD 2, PSA 60.74, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCCC3)n2)cc1
InChIKey: BURSRWZPRFNCOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 400.42, ALogP 4.28, HBA 5, HBD 0, PSA 69.15, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OC3CCCCCCC3)n2)cc1
InChIKey: OKBDKOSLCRZSLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.48, ALogP 5.06, HBA 5, HBD 0, PSA 69.15, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)c1=O)c1ccccc1
InChIKey: GTMFFNSWMUCQIO-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.39, ALogP 2.39, HBA 6, HBD 4, PSA 121.52, QED 0.38
Compound (SMILES): COc1cccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)c1
InChIKey: MUZCVTNDUYLZRF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.49, ALogP 5.11, HBA 5, HBD 1, PSA 80.34, QED 0.48
Compound (SMILES): COc1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cc1
InChIKey: GRQKQQXHGYBBAJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.49, ALogP 5.11, HBA 5, HBD 1, PSA 80.34, QED 0.48
Compound (SMILES): CN1C[C@@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: PXRLZBJNGWGVFB-HNNXBMFYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.81, ALogP 3.73, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): CCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: ZKPIKUSURATZLK-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.91, ALogP 4.54, HBA 3, HBD 0, PSA 47.34, QED 0.74
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CN(c1cccc(C(=O)O)c1)C2=O
InChIKey: QEEYEAMTDYXYCY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 537.4, ALogP 7.21, HBA 5, HBD 1, PSA 92.87, QED 0.27
Compound (SMILES): CCC(C)N1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: MYDCMDSRMKJEGU-LFABVHOISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 395.93, ALogP 4.93, HBA 3, HBD 0, PSA 47.34, QED 0.7
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1
InChIKey: GWWHSLCVPYBDPI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 336.14, ALogP 3.88, HBA 4, HBD 0, PSA 69.44, QED 0.37
Compound (SMILES): O=c1[nH]c2ccccc2n2cccc12
InChIKey: LINHQLFBBDHSEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 184.2, ALogP 1.78, HBA 2, HBD 1, PSA 37.27, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: RHDWACJNMCMZPZ-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 580.69, ALogP 2.42, HBA 8, HBD 4, PSA 153.2, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(F)cc2)cc1
InChIKey: BUUDNGAFTAUGOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 6323 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.48, ALogP 4.34, HBA 5, HBD 0, PSA 72.81, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)NCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: LXIKXZQMCLIABU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.35, ALogP 2.58, HBA 4, HBD 2, PSA 70.92, QED 0.9
Compound (SMILES): O=C(NCCC1CC(c2ccc(O)c(F)c2)=NO1)c1ccc(F)cc1
InChIKey: UAPQSURMMCXUFR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.33, ALogP 2.98, HBA 4, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): Cc1nc(NC2CCCCCC2)cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)n1
InChIKey: OMIDYKOQSKUONO-AFMDSPMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 541.97, ALogP 8.16, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCn2cccc2C1c1ccccc1
InChIKey: PSCSTQNZPOWDJA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 547.63, ALogP 6.08, HBA 4, HBD 1, PSA 45.44, QED 0.33