lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCOC3)ncnc21
InChIKey: XFBWHONCPLPUJK-OFGIKRIPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 1.58, HBA 10, HBD 3, PSA 114.55, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: CYNWVQQNSGCUDM-JCGITXMQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 0.43, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: RCXQAUDRRQGKAP-JJSDLRPOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.87, ALogP 1.08, HBA 9, HBD 4, PSA 125.55, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-STHLEMNDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AEOCPQUDPJKEQV-NNBIHLJJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 0.69, HBA 9, HBD 4, PSA 125.55, QED 0.56
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]CP-55940 from rat recombinant CB1R expressed in CHO cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 506.47, ALogP 4.75, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DIPPSSKVWIDVDP-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 463.7, ALogP 6.64, HBA 4, HBD 3, PSA 78.79, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCCO)c1
InChIKey: LXIZCYKFRPCCJS-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.62, ALogP 5.47, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: GAVPKFXPGFHFSY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.28, ALogP 3.75, HBA 5, HBD 2, PSA 84.47, QED 0.47
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: PEJHHXHHNGORMP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M1 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
InChIKey: JZJVLLYTTWUPBF-CKHXMIEZSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 50 mins by microplate reader analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
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: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 359.44, ALogP 3.53, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: RDQBUHGLOYTUMY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 423.59, ALogP 4.82, HBA 5, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: UOAYCAYAPQISGI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.65, ALogP 5.74, HBA 5, HBD 3, PSA 88.02, QED 0.21
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: YJVCGXRAFBTMDS-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.57, ALogP 4.57, HBA 5, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCCO
InChIKey: CHKRJVPBJCFFOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to CB2 receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.46, ALogP 3.1, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1
InChIKey: HSKLTESOTQDSLW-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.73, ALogP 7.03, HBA 4, HBD 3, PSA 78.79, QED 0.17
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) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1
InChIKey: NMHBCKSEEDBPJP-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 550.52, ALogP 3.9, HBA 4, HBD 1, PSA 77.92, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: QJGALWQWUHBBSK-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.55, ALogP 4.59, HBA 4, HBD 1, PSA 77.92, QED 0.54
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)CO)c2)CC1
InChIKey: STLODSLSZTWODE-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 586.5, ALogP 4.44, HBA 4, HBD 1, PSA 77.92, QED 0.51
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NC1CC1
InChIKey: WQZWDSCZSADIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to CB2 receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.47, ALogP 4.27, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): CCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: DPQMNRBGHBFVAI-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.58, ALogP 5.74, HBA 4, HBD 2, PSA 67.79, QED 0.32
Compound (SMILES): CCCCCCCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: FWLRKEJQMQYIRV-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.66, ALogP 6.91, HBA 4, HBD 2, PSA 67.79, QED 0.21
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: PHHNXHHVYFIECJ-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.61, ALogP 5.99, HBA 4, HBD 2, PSA 67.79, QED 0.3
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: PVAOGZXUOOHSMN-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.63, ALogP 6.64, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: YLJRILGAXBHXDZ-GOTSBHOMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 557.65, ALogP 1.5, HBA 7, HBD 5, PSA 175.71, QED 0.17
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(O)C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: JFLFBSAQNKZEKC-ABZYKWASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 604.49, ALogP 4.96, HBA 4, HBD 1, PSA 77.92, QED 0.49
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: AVIKDFLJIFWPHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: XKFCYMQCUANXHY-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.72, ALogP 7.81, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: RWNZJLAHELGGJW-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.74, ALogP 8.2, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): O=C(CCCCCCCCCCOc1cc(O)cc(O)c1)NCC1CC1
InChIKey: OWIWICJORCNNPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Binding affinity to CB2 receptor in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 4.51, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)CCOc1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: VAAMKXQVJXTDRX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.63, ALogP 6.23, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: LBMAEBPZXXNKMZ-VIFPVBQESA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63T71
Assay: Binding affinity to Burkholderia pseudomallei IspF at pH 8 measured by isothermal titration calorimetry method
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 219.24, ALogP 0.54, HBA 3, HBD 4, PSA 91.14, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ncon3)cc(C(F)(F)F)c2)CC1
InChIKey: HRWBYOQDRHSHDM-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 574.5, ALogP 4.41, HBA 6, HBD 0, PSA 96.61, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: DIEBGBYDJDEKSK-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.77, ALogP 8.45, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: HGBNXMUZCGQMOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 386.41, ALogP 3.64, HBA 5, HBD 1, PSA 73.47, QED 0.54
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: QZTFECCCTAQCHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.45, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: NYZNFOXDFMTATA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.51, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: QPSXJPGVOLOXMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.35, ALogP 3.41, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: YCYPTKGWJASRLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: FVKOQIAHRJRIQI-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.53, ALogP 4.75, HBA 4, HBD 1, PSA 86.37, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2)CC1
InChIKey: GFYAPNPWRHIAKF-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.53, ALogP 4.75, HBA 4, HBD 1, PSA 86.37, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: MPCLARAFXPQZQF-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.56, ALogP 5.06, HBA 4, HBD 1, PSA 86.37, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: IIKSZRFVYVTNHL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21961.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.52, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: PLDPMGKDBWCPST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.56, ALogP 3.77, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIKey: ZKQSMCWUMUQKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human recombinant 5HT7 receptor expressed in CHOK1 cells assessed as increase in cAMP levels by HTRF assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.44, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): O=C1CSC(c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)=N1
InChIKey: DWWGFNZXQOKHQA-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 605.58, ALogP 4.38, HBA 5, HBD 0, PSA 87.12, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1
InChIKey: KHIVVJPXJZJALG-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O
InChIKey: AKGSTTAKYFDPMP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 12833 nM (pChEMBL 4.889999866485596)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.51, ALogP 3.21, HBA 5, HBD 0, PSA 105.27, QED 0.54
Compound (SMILES): c1ccc(CN2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): Cc1nnc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)[nH]1
InChIKey: NRDAXBALBNSEID-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-0499 binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 587.55, ALogP 4.45, HBA 5, HBD 1, PSA 99.26, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GRCPGLCEGKJUFI-ULJHMMPZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor expressed in CHO cells assessed as increase in cAMP level
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 3416 nM (pChEMBL 5.46999979019165)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4467 nM (pChEMBL 5.349999904632568)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4633 nM (pChEMBL 5.329999923706055)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1893 nM (pChEMBL 5.71999979019165)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 229.28, ALogP 1.09, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)cc1
InChIKey: PUJUKPUUKDRJKY-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 263.73, ALogP 1.74, HBA 3, HBD 2, PSA 71.77, QED 0.86
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)cc1
InChIKey: AMSWOVQUQRQFMP-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.18, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: XSOBBCNDWXDGBF-NTEVMMBTSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 305.38, ALogP 2.76, HBA 3, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 adrenoceptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
InChIKey: KCCUCFUQSYGPBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: UIFDNPUSYCXLPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 446.42, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VIYHDCFGTLGXJX-RTOPKKFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced stimulation of [35S]GTPgammaS binding
Measurement: Kd = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: NBMBIEOUVBHEBM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 0, PSA 73.02, QED 0.5
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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): CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NYRSJZZCKXOVET-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.63, QED 0.62
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: MABCNWUERFEOEW-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 = 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): NC(=O)c1cc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c2s1
InChIKey: FIFCMZNMAHBCDZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.43, ALogP 4.31, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): C/C(=C\CNc1ncnc2[nH]cnc12)CO
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.25, ALogP 0.7, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: GWVXQSBCYYKLHY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
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: Binding affinity to human MDMX by fluorescence polarization assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1495.66
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: CSQNPNFKEHMTBN-UQLAIIKNSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae Ltp1
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: OUAHCPZNWTVQRU-UQLAIIKNSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae Ltp1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: MPQXUNZUKGEJKK-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae Ltp1
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: KJMXEMKLXNMFIG-QFIPXVFZSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.45, ALogP 2.07, HBA 7, HBD 1, PSA 110.52, QED 0.69
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C)c2)C1
InChIKey: MCHOTIIDAJHLED-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human IR
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.6, ALogP 5.35, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: VCPLDZSCCJZLMM-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae Ltp1
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1
InChIKey: YMCAFJIHSRLDLR-HZPABMAHSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40347
Assay: Inhibition of Saccharomyces cerevisiae Ltp1
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 464.55, ALogP 6.34, HBA 4, HBD 1, PSA 69.97, QED 0.35
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 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: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Displacement of BODIPY TR-ADP from human GRK2 preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1
InChIKey: CKZMWJORQGFJMR-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 296.32, ALogP 4.79, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CC/C1=C\c1ccccc1Br
InChIKey: VRZWMEJYNBXWDD-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1
InChIKey: STPNBQOTKFPYEG-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.34, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 assessed as phenacetin O-deethylation
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 assessed as Tolbutamide hydroxylation
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): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: HPLZVLGCPPHPFD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 1.81, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: ZPKCBEFUDFBHGK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404.45, ALogP 2.43, HBA 5, HBD 0, PSA 105.27, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1
InChIKey: FBRPJIVSTMGXJF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4183 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.48, ALogP 2.44, HBA 6, HBD 0, PSA 114.5, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: RAEYMJUJEXDUSW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.34, ALogP 3.74, HBA 5, HBD 0, PSA 105.27, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: COMPSSLDEBYAIL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.48, ALogP 2.82, HBA 5, HBD 0, PSA 105.27, QED 0.56
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescent P450 inhibition assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: NTYVQLJOENRPJL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 448.5, ALogP 2.83, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): Oc1ccc(CNCc2ccccc2)c2cccnc12
InChIKey: CKFSZNNHRZDPJV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
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 H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39