lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)N(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: YKTFTKYTVUHUCP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.41, ALogP 3.57, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N3CCOCC3)c12
InChIKey: KDBQSPNKNKKPEM-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 591.69, ALogP 4.88, HBA 7, HBD 3, PSA 138.18, QED 0.25
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
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: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
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: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.8, ALogP 3, HBA 5, HBD 1, PSA 89.26, QED 0.75
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]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
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]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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 = 2.1 nM (pChEMBL 8.680000305175781)
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.96, ALogP 2.18, HBA 6, HBD 3, PSA 121.96, QED 0.31
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.58, ALogP 5.18, HBA 3, HBD 1, PSA 49.41, QED 0.57
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
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: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
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: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
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: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
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: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
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: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
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: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.34, ALogP 3.06, HBA 5, HBD 1, PSA 71.36, QED 0.68
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.52, ALogP 1.3, HBA 7, HBD 2, PSA 96.3, QED 0.71
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 multi drug-resistant Plasmodium yoelii
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 135.21, ALogP 2.19, HBA 1, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
InChIKey: QFMDFTQOJHFVNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.26, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): NC(=S)NNC(N)=S
InChIKey: KCOYHFNCTWXETP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 150.23, ALogP -1.43, HBA 2, HBD 4, PSA 76.1, QED 0.25
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: Ki = 400 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by fluorimetry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.59, ALogP 6.95, HBA 2, HBD 4, PSA 86.7, QED 0.14
Compound (SMILES): CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: JISNDAMZBNGEAC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha 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 = 185 nM (pChEMBL 6.730000019073486)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 human plasma renin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCCC3)n2)cc1
InChIKey: FVPZIQRRQNJUHU-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 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.47, ALogP 4.56, HBA 5, HBD 1, PSA 71.95, QED 0.78
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: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
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 human plasma renin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 544.53, ALogP 3.35, HBA 6, HBD 3, PSA 114.12, QED 0.28
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1ccc(F)cc1
InChIKey: CHRSFJCSCLETLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 514.57, ALogP 6.15, HBA 3, HBD 1, PSA 40.51, QED 0.42
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-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
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-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
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: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Inverse agonist activity at human histamine H3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(C(=O)N2CCCC2)C1
InChIKey: FFPXRAZWOIIMNJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
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: Binding affinity to progesterone receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.27, ALogP 4.1, HBA 3, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC(c2ccccc2O)CC1
InChIKey: OXKPYWCKPYZUOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 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 < 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 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 < 10 nM (pChEMBL 8)
Descriptors: MW 428.48, ALogP 5.06, HBA 5, HBD 0, PSA 69.15, QED 0.68
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: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
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: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 1415 nM (pChEMBL 5.849999904632568)
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: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Agonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.93, ALogP 4.93, HBA 3, HBD 0, PSA 47.34, QED 0.7
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: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 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 production by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 human recombinant MIF
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 human recombinant MIF
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.33, ALogP 2.98, HBA 4, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCn2cccc2C1c1ccccc1
InChIKey: PSCSTQNZPOWDJA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 547.63, ALogP 6.08, HBA 4, HBD 1, PSA 45.44, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CC3CCCCC3)nc2-c2ccc(F)cc2)cc1
InChIKey: KSCDBBDAERUVEP-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 production by enzyme immunoassay
Measurement: IC50 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 424.54, ALogP 5.48, HBA 4, HBD 0, PSA 59.92, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(CN3CCCC3)cc2n2cccc12
InChIKey: PCWMEZNUFYUIRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 267.33, ALogP 2.38, HBA 3, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)ncn2Cc1cccc(C(=O)O)c1
InChIKey: SMJHABXOBPBANV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.42, ALogP 7.45, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: UBSHAIHAGGXDAC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.36, ALogP 3.1, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: CMNWDIVNTOBUQU-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.84, ALogP 3.92, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=C1C(Cl)=C(NC(Cc2ccccc2)C(=O)O)C(=O)c2ccccc21
InChIKey: AYFLTZYOWGIUKT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 355.78, ALogP 2.8, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CN(C)Cc1ccc2c(c1)NC(=O)C1CCCCN21
InChIKey: BZEFDGXWAUOOOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 259.35, ALogP 2.06, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CC[C@H](N(Cc2ccc(Cl)cc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: AIGXJDUFDDOCJM-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.29, ALogP 4.58, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1
InChIKey: IAGNSWHCRLOSBJ-SANMLTNESA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 659.81, ALogP 3.05, HBA 9, HBD 2, PSA 166.52, QED 0.26
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: VBCZYGZLNUHVPO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.48, ALogP 2.93, HBA 8, HBD 3, PSA 122.53, QED 0.39
Compound (SMILES): CC[C@@H](Nc1c(Nc2cc(Cl)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: WZJKRAAEQSWXBI-GFCCVEGCSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.92, ALogP 3.71, HBA 7, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCCNS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: HBMLSWFKFNOFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 481.62, ALogP 2.86, HBA 5, HBD 3, PSA 97.76, QED 0.26
Compound (SMILES): CC(C)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: AEGBPFWONFOCDE-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.34, ALogP 5.35, HBA 3, HBD 0, PSA 30.27, QED 0.69
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(O)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: IHYZSXMYVWPMMC-SANMLTNESA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.72, ALogP 3.14, HBA 8, HBD 3, PSA 152.61, QED 0.31
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CN)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: BMTMPFRLYSCFFW-NDEPHWFRSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 636.79, ALogP 3.75, HBA 8, HBD 3, PSA 158.4, QED 0.26
Compound (SMILES): CNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIKey: UWXBLHZCFUXXQV-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 440.96, ALogP 4.67, HBA 6, HBD 2, PSA 81.65, QED 0.44
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C[C@H](C)O1
InChIKey: FSVZPWKXBXPVMH-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 5614 nM (pChEMBL 5.25)
Descriptors: MW 456.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCNCc1ccc([C@@H](C)Oc2cc(-c3cnc4ccccn34)sc2C(N)=O)c(Cl)c1
InChIKey: ZDIQYDZTCNQUCJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 454.98, ALogP 5.06, HBA 6, HBD 2, PSA 81.65, QED 0.39
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: YMIUTDCZOBYWGR-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 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 544.61, ALogP 3.39, HBA 7, HBD 2, PSA 129.14, QED 0.4
Compound (SMILES): COc1ccc(Cn2c(N3CCC(n4cc(C)cn4)CC3)nc3ccccc32)cc1
InChIKey: PUYPQZLPNDWKQC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7319 nM (pChEMBL 5.139999866485596)
Descriptors: MW 401.51, ALogP 4.44, HBA 6, HBD 0, PSA 48.11, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: QBUBIPIOMZYFEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 3581 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.56, ALogP 5.32, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCCC1
InChIKey: ZGDLYYSRXDDQDA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.88, ALogP 3.05, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)C1CCCCCC1
InChIKey: VZFUMZUWJFIKDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.99, ALogP 4.61, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: BQPQSYLPPXUPAF-WIOPSUGQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 34590 nM (pChEMBL 4.460000038146973)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: OTTLWNIOFJDSBI-XUZZJYLKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: HYHNNPKOTNCPJU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.47, ALogP 6.54, HBA 2, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: QWHHNXRHVDQOJI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R phosphorylation expressed in mouse NIH-3T3 cells treated 2 hrs prior to IGF1 challenge by DELFIA
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 610.72, ALogP 7.62, HBA 5, HBD 4, PSA 111.38, QED 0.13
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: IVLWWVXVWRIXSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.4, ALogP 5.44, HBA 2, HBD 0, PSA 22, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: XPILHZIABLAHQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): O=C(Cc1ccsc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: CIJDMIDDQAIQKY-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 3.21, HBA 6, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cc(OC)ccc23)c2ccccc21
InChIKey: SOZFXCFTBZKTKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: IJNSZBAEVYRFCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 6.902 nM (pChEMBL 8.15999984741211)
Descriptors: MW 371.48, ALogP 6.22, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: KYLIHRLLNONWLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45