lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: AJFFBPZYXRNAIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to rat spleen cannabinoid CB2 receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 557.22, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): CC(C)C(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: GCEYKTZXUXSFFO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced contractions
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: YMJGKYJHZYOMPL-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.37, ALogP 4.13, HBA 5, HBD 0, PSA 105.27, QED 0.48
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1R expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 by fluorescent P450 inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki = 3418 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki = 4886 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: JBKILIGSDAQHSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.27, ALogP 4.24, HBA 5, HBD 1, PSA 73.47, QED 0.33
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of human cloned 5HT1B receptor by competitive binding experiment
Measurement: Ki = 3359 nM (pChEMBL 5.46999979019165)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: YTQJBBJHLKKOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.63
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VSDLSICGFMFZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 430.48, ALogP 4.09, HBA 6, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: GWHHZSAHAOWCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.51, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor assessed as inhibition of carbachol-induced bronchus contraction
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 428.6, ALogP 5.39, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-STHLEMNDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: KQQFZBCNXJHGCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H] SR-141716 from rat recombinant CB1R expressed in CHO cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.47, ALogP 4.75, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: PEJHHXHHNGORMP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1c(O)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: DVDGOKMQDYFKFY-HXUWFJFHSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO
InChIKey: CHKRJVPBJCFFOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.1, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NC1CC1
InChIKey: WQZWDSCZSADIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.27, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1
InChIKey: OWIWICJORCNNPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: IIKSZRFVYVTNHL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 74718 nM (pChEMBL 4.130000114440918)
Descriptors: MW 235.67, ALogP 2.69, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.52, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O
InChIKey: AKGSTTAKYFDPMP-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.3, ALogP -0.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: HXVBMQXTZCPQKT-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.32, ALogP 2.74, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: VIDUBXGYLLMUAS-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.5, ALogP 2.15, HBA 5, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: FTSDXUXHHBRVGQ-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.51, ALogP 3.21, HBA 5, HBD 0, PSA 105.27, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3nnc[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: KHBYHUBFGVKELV-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GRCPGLCEGKJUFI-ULJHMMPZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 by fluorescent P450 inhibition assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIKey: QIDCJSGPFYWCQP-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.53, ALogP 3.22, HBA 6, HBD 0, PSA 114.5, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: VZUXVMWAIPURDL-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.4, ALogP 4.52, HBA 5, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: SVXIMJZTXHKICO-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.48, ALogP 2.06, HBA 6, HBD 0, PSA 114.5, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIKey: XIKRWCLJHIQAON-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.5, ALogP 2.06, HBA 7, HBD 0, PSA 123.73, QED 0.49
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: NBSRPTXQPPSWRJ-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.37, ALogP 3.36, HBA 6, HBD 0, PSA 114.5, QED 0.47
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: LKNKAHRGVFTHNV-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.55, ALogP 2.77, HBA 6, HBD 0, PSA 105.27, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1
InChIKey: YEEKKDMABQLVBJ-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.57, ALogP 2.78, HBA 7, HBD 0, PSA 114.5, QED 0.48
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: GZBVFIQIGWWVQS-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.44, ALogP 4.08, HBA 6, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1
InChIKey: JZYISQFGKJSKAJ-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.28, ALogP 1.09, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
InChIKey: KCCUCFUQSYGPBH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.45, ALogP 2.92, HBA 5, HBD 2, PSA 74.51, QED 0.72
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
InChIKey: MVYOBBWPCHPRSG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine transporter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.89, ALogP 3.57, HBA 5, HBD 2, PSA 74.51, QED 0.69
Compound (SMILES): CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: STWITCBWQHTJFJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q95N78
Assay: Agonist activity at dog PPARalpha
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.5, ALogP 6.32, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3ccccc3C2=O)CC1
InChIKey: USGFBEWNXKQBDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: MABCNWUERFEOEW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): C/C(=C\CNc1ncnc2[nH]cnc12)CO
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.25, ALogP 0.7, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GLLJROCIIOPSCB-MQEOCOHRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX (1 to 200) expressed in Escherichia coli by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1495.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: UKKOZAHWQFYYRW-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 assessed as S-mephenytion hydroxylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 864.1, ALogP 6, HBA 9, HBD 5, PSA 186.32, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: KMAMPFGXPHTYPQ-KMHPXQNHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 assessed as dextromethorphan O-demethylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 805.03, ALogP 6.38, HBA 7, HBD 4, PSA 153.2, QED 0.1
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GPBATYISDDVOGP-KQWNVCNZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 by fluorescent P450 inhibition assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Oc1ccc(CNCc2ccccc2)c2cccnc12
InChIKey: CKFSZNNHRZDPJV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.33, ALogP 3.23, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: AJFFBPZYXRNAIC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.22, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): CC(C)C(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: GCEYKTZXUXSFFO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig atrium assessed as increase in heart rate
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the absence of GTP
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 by fluorescent P450 inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1A receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition of human cloned 5HT1D receptor by competitive binding experiment
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H] SR-141716 from rat recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: YTQJBBJHLKKOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.63
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VSDLSICGFMFZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.09, HBA 6, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: GWHHZSAHAOWCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human cloned muscarinic M2 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 428.6, ALogP 5.39, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-STHLEMNDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: KQQFZBCNXJHGCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1R expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.47, ALogP 4.75, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: PEJHHXHHNGORMP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor assessed as inhibition of carbachol-induced bronchus contraction
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): COc1c(O)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QSNQXCLTDBTOIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.43, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO
InChIKey: CHKRJVPBJCFFOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.1, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: FPOHNWQLNRZRFC-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NC1CC1
InChIKey: WQZWDSCZSADIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.27, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1
InChIKey: OWIWICJORCNNPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.52, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O
InChIKey: AKGSTTAKYFDPMP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of GST-tagged SARS coronavirus 3C-like protease by FRET assay
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.3, ALogP -0.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3nnc[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: KHBYHUBFGVKELV-VQTJNVASSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GRCPGLCEGKJUFI-ULJHMMPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 by fluorescent P450 inhibition assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
InChIKey: KCCUCFUQSYGPBH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine transporter
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.45, ALogP 2.92, HBA 5, HBD 2, PSA 74.51, QED 0.72
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
InChIKey: MVYOBBWPCHPRSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.89, ALogP 3.57, HBA 5, HBD 2, PSA 74.51, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3ccccc3C2=O)CC1
InChIKey: USGFBEWNXKQBDG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: UKKOZAHWQFYYRW-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 assessed as dextromethorphan O-demethylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 864.1, ALogP 6, HBA 9, HBD 5, PSA 186.32, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: KMAMPFGXPHTYPQ-KMHPXQNHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 805.03, ALogP 6.38, HBA 7, HBD 4, PSA 153.2, QED 0.1
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GPBATYISDDVOGP-KQWNVCNZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome assessed as 1'-hydroxymidazolam formation by competitive inhibition assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: AJFFBPZYXRNAIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.22, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): CC(C)C(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: GCEYKTZXUXSFFO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at histamine H2 receptor in guinea pig right atrium assessed as inhibition of histamine-induced increase in heart rate
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H] SR-141716 from rat recombinant CB1R expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome assessed as 1'-hydroxymidazolam formation by competitive inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human cloned 5HT2B receptor by competitive binding experiment
Measurement: Ki = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibition of human cloned 5HT1E receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1R expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP level
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human cloned 5HT2B receptor by competitive binding experiment
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58