lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: ADJHJKMXYNCUIT-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.55, ALogP 3.34, HBA 5, HBD 1, PSA 79.31, QED 0.66
Compound (SMILES): CC(C)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: GWRZAKQWUQRPDF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.25, ALogP 4.12, HBA 5, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FNBJMQJWFBTPGJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.22, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cc2nc(-c3ccc(Br)o3)nn12
InChIKey: VVRYFSHYYXQKHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.21, ALogP 2.57, HBA 6, HBD 1, PSA 89.66, QED 0.74
Compound (SMILES): CC1CCCN1C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: YQRUTUAWBZXTFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.24, ALogP 2.96, HBA 6, HBD 1, PSA 89.66, QED 0.73
Compound (SMILES): CCCCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: ZTHNVHJIFDQKKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 268.36, ALogP 4.31, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: IPKUPGYEVPMEEL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant full length GST-tagged DYRK1A expressed in baculovirus expression system assessed as decrease in tau phosphorylation at S396 preincubated for 10 mins followed by tau addition by Western blot analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.31, ALogP 3.53, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1
InChIKey: RGPPXBMUCFRACH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.54, ALogP 5.17, HBA 4, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): O=C(O)CCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: CLHWPQYIZAZQJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.49, ALogP 5.75, HBA 5, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1c[nH]c(-c2ccccc2)n1
InChIKey: JVUNQIZFNNFUQK-ONRMSGCCSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.61, ALogP 6.48, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): CP(=O)(O)CCCN
InChIKey: NHVRIDDXGZPJTJ-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): NCCC[PH](=O)O
InChIKey: ZTHNRNOOZGJLRR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 123.09, ALogP -0.2, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): Cn1ccc(C2=CCC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]23C)n1
InChIKey: MWFGFJCWGXXGTB-ANUSRGAUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.52, ALogP 4.74, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): O=C(CCCCCCS)Nc1ccccc1
InChIKey: CFKBMXXDXYFDET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 237.37, ALogP 3.51, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): Cc1cc(-c2cn3ccccc3n2)ccc1OCCCN1CCCCC1
InChIKey: TUILNKPRPMCZAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.48, ALogP 4.56, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: AZEWYBRFBDWZGW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 246.19, ALogP 2.17, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: HKJXTMHENVDHNJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 279.28, ALogP 1.67, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: BFOOFWVAELCGMN-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 867.11, ALogP 1.94, HBA 10, HBD 6, PSA 223.26, QED 0.06
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: CRZJCRABSGTTKW-FJGHDBNBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 837.08, ALogP 2.57, HBA 9, HBD 5, PSA 203.03, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCc1cccnc1)C(C)C
InChIKey: SMFGUWLVDOUAEO-BSXCNSCCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 764.97, ALogP 3.5, HBA 8, HBD 6, PSA 182.64, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)/C=C/c1ccccn1)C(C)C
InChIKey: AGHDGSLAODJMKF-FEXJNCDCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 760.94, ALogP 3.66, HBA 8, HBD 6, PSA 182.64, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)/C=C/c1cccnc1)C(C)C
InChIKey: CTEIKHWGBFKWFC-SBTGMTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 730.91, ALogP 4.3, HBA 7, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)CCc1ccccn1)C(C)C
InChIKey: ALUYKRIZHOPUSY-KDLDDKKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 823.05, ALogP 3.77, HBA 8, HBD 6, PSA 189.12, QED 0.07
Compound (SMILES): O=C(OCN1C(=O)C2=C(CCCCC2)S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: DPEXKEHQZLDJCZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.27, ALogP 3.5, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)ccc1Cl
InChIKey: HLZVVLMUAFJYCR-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.19, ALogP 2.53, HBA 1, HBD 2, PSA 81.47, QED 0.65
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccc(C(=O)O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: FECSXOBPNUYCBT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 573.52, ALogP 4.23, HBA 7, HBD 3, PSA 143.8, QED 0.33
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)O)c2ccccc2)C(=O)O)cc1
InChIKey: FIEPMRLYTXXWSF-XRKRLSELSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 609.64, ALogP 3.19, HBA 8, HBD 5, PSA 182.05, QED 0.14
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(N)=O)C(=O)O)C(=O)O)cc1
InChIKey: GKLPHUNWQYYGLW-DNQXCXABSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 604.62, ALogP 1.08, HBA 9, HBD 6, PSA 225.14, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C
InChIKey: FIRQPKJXMJYHJZ-FTMHBDIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 738.89, ALogP 4.49, HBA 9, HBD 5, PSA 180.87, QED 0.1
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccccn1)C(C)C
InChIKey: KLRIZXBSDAYEGJ-AKUVXLQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 837.08, ALogP 2.33, HBA 10, HBD 6, PSA 216.78, QED 0.06
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccccn1)C(C)C
InChIKey: KLRIZXBSDAYEGJ-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 837.08, ALogP 2.33, HBA 10, HBD 6, PSA 216.78, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCN1CCOCC1)C(C)C
InChIKey: YYSVJBQFZVALJK-MYBHTMEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 781.01, ALogP 0.89, HBA 10, HBD 6, PSA 181.8, QED 0.11
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1
InChIKey: NMGLYXPVQQIRKE-CYBMUJFWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for binding affinity against thymidylate synthase(TS)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.48, ALogP 1.66, HBA 9, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): O=C1CC2(CCCC2)C(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)O1
InChIKey: OKYUOPQSBVIWPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.61, ALogP 3.19, HBA 7, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: REMWHFWKWGUPSX-UBFBUDJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibition of HIV-1 protease was assayed in infected MT-4 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 708.86, ALogP 3.97, HBA 8, HBD 6, PSA 158.25, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O
InChIKey: PWEJSYALDYQGFY-DYFQPDDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 656.78, ALogP 1.31, HBA 10, HBD 5, PSA 165.71, QED 0.27
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2nsc3ccccc23)CC1
InChIKey: CDXMFKTZKATLJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.67
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: PETARVSUFSTELX-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.27, ALogP 2.59, HBA 7, HBD 1, PSA 98.89, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2cc[n+]([O-])cc2)c1=O)C(=O)C(F)(F)F
InChIKey: RITPSRDWCQZOCG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.52, ALogP 2.74, HBA 6, HBD 3, PSA 136.24, QED 0.28
Compound (SMILES): O=C(OCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: NRWFQUHIGJOJDH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.36, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: AHYRWGKJSFMLOD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 299.41, ALogP 4.08, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCOc1c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
InChIKey: WXIDMVGKJBAEFP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 510.61, ALogP 3.87, HBA 9, HBD 1, PSA 109.75, QED 0.45
Compound (SMILES): CCCCCc1ccc(C#Cc2cc(Cc3c(C)cc(OCC(=O)O)cc3C)cc(C(C)C)c2O)cc1
InChIKey: AYKYCMVGVMAFJO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 498.66, ALogP 7.32, HBA 3, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): O=C(O)CCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: JTBRNLMYWCCGGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.44, ALogP 4.97, HBA 5, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): COc1cc(-c2cn3ccc(C)cc3n2)ccc1OCCCN1CCCCC1
InChIKey: REWDBVXCRPYGDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.5, ALogP 4.57, HBA 5, HBD 0, PSA 39, QED 0.56
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3F)nc2c1
InChIKey: ZEEQYTIKUFHZFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.47, ALogP 4.7, HBA 4, HBD 0, PSA 29.77, QED 0.59
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCc3ccccc3F)c2=O)c1
InChIKey: VUIUYLRWRNMOSS-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.56, ALogP 4.81, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): COc1cccc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)c1
InChIKey: UFVSKVNXAJRTMK-MNOVXSKESA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 261.32, ALogP 1.23, HBA 2, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(C(=O)O)cc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: JGJRMASJWXOHBR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 573.52, ALogP 4.23, HBA 7, HBD 3, PSA 143.8, QED 0.33
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccnc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MPUFYLGJTSPHOB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 530.5, ALogP 3.93, HBA 7, HBD 2, PSA 119.39, QED 0.43
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: HDKINKSPHQOMIM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.3, ALogP 3.65, HBA 6, HBD 1, PSA 89.66, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-AKUVXLQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CCCN(C)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: FTVQJMKUEVCXGK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.23, ALogP 2.82, HBA 6, HBD 1, PSA 89.66, QED 0.75
Compound (SMILES): CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZYAFLPJDVKKQI-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC[C@@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZYAFLPJDVKKQI-QGZVFWFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.43, ALogP 2.95, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: PFOWCCWHFJQKMN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1
InChIKey: PBZAEAFSLYJVGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.5, ALogP 5.76, HBA 5, HBD 2, PSA 109.9, QED 0.33
Compound (SMILES): COc1cccc(CNC[C@@H](C)n2c(=O)c(-c3cccc(OC)c3)c(C)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: IFTSZJBFFKLIJT-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.59, ALogP 4.68, HBA 7, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3C)nc2c1
InChIKey: QVDDFSGAFQXPKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.51, ALogP 4.87, HBA 4, HBD 0, PSA 29.77, QED 0.59
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3ccccc3F)c2=O)c1
InChIKey: VUIUYLRWRNMOSS-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.56, ALogP 4.81, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): N#Cc1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: FQMARIFLTAAEKA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 226.2, ALogP 2.13, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccccc1C(F)(F)F
InChIKey: YCOGEOHBIDJNLV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.42, ALogP 5.73, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)c1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: GEOLLGPLRAWCSG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.51, ALogP 5.83, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc3ccccc23)CCCC1
InChIKey: QBMSBJREQNGWNM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.62, ALogP 7.72, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2C(=O)N=C(N)N)c1
InChIKey: FEBLKEBGSIYKIZ-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 233.27, ALogP 0.6, HBA 2, HBD 2, PSA 90.7, QED 0.59
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1cccc2c1CCO2
InChIKey: PIZBQEGYQOWNTO-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 245.28, ALogP 0.73, HBA 3, HBD 3, PSA 88.2, QED 0.53
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cc2nc(-c3ccccn3)nn12
InChIKey: WFZSHHMNPNQKSR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.35, ALogP 1.61, HBA 6, HBD 1, PSA 89.41, QED 0.78
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCN(C(C)c4ccccc4)C(C)c4ccccc4)cc3)nc12
InChIKey: STGUFHDPMAXHPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.66, ALogP 7.9, HBA 4, HBD 0, PSA 29.77, QED 0.19
Compound (SMILES): CN(C)C(=O)CN(C)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1
InChIKey: RLCNXJPHPVALBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.26, ALogP 1.49, HBA 7, HBD 1, PSA 109.97, QED 0.68
Compound (SMILES): CC1CCCN(C(=O)c2cc(N)n3nc(-c4ccc(Br)o4)nc3c2)C1
InChIKey: UMTFFODMNAHIEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.27, ALogP 3.21, HBA 6, HBD 1, PSA 89.66, QED 0.71
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCNCc4ccccc4)cc3)nc12
InChIKey: DWSCJQJEEHPQOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.48, ALogP 4.87, HBA 4, HBD 1, PSA 38.56, QED 0.45
Compound (SMILES): c1ccc2c(N3CCNCC3)nsc2c1
InChIKey: KRDOFMHJLWKXIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using in rat hippocampal tissue using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Nc1cc(C(=O)N2CCCCC2)cc2nc(-c3ccc(Br)o3)nn12
InChIKey: VWUDJZSWHLDCHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.24, ALogP 2.96, HBA 6, HBD 1, PSA 89.66, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: XNAKUXQHZSDPDK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.54, ALogP 4.84, HBA 6, HBD 2, PSA 106.5, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCCc1ccccc1
InChIKey: HEDFPGFTEJCLLQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.5, ALogP 5.69, HBA 1, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCc1ccccc1
InChIKey: DAVKOKGWNAWKDO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.44, ALogP 5.26, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCC(C)C)c2=O)c1
InChIKey: CGNXZWZVWKPVAS-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.55, ALogP 4.13, HBA 6, HBD 1, PSA 65.26, QED 0.51
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNC3CCCC3)c2=O)c1
InChIKey: FZFSCDONZGYLTG-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.56, ALogP 4.41, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCC(C)C)c2=O)c1
InChIKey: CGNXZWZVWKPVAS-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.55, ALogP 4.13, HBA 6, HBD 1, PSA 65.26, QED 0.51
Compound (SMILES): O=C(OCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BUVUAMDJGFSXDF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 271.36, ALogP 3.34, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccn2)c1=O)C(=O)C(F)(F)F
InChIKey: UQFRBUDGHOGQRJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 530.5, ALogP 3.93, HBA 7, HBD 2, PSA 119.39, QED 0.43
Compound (SMILES): CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(CC(F)(F)F)OC1=O
InChIKey: ZSRXMFICNOWRSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N)c2=O)c1
InChIKey: AYPFBVKPMHZLON-CYBMUJFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.44, ALogP 2.67, HBA 6, HBD 1, PSA 79.25, QED 0.67
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)c2cc(N)n3nc(-c4ccc(Br)o4)nc3c2)C1
InChIKey: LQZAHZGFSYNUER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.37, ALogP 3.05, HBA 7, HBD 1, PSA 109.97, QED 0.59
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)Cc3ccccn3)c2=O)c1
InChIKey: ACHAWAOSLYJAMP-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 520.58, ALogP 4.24, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): COc1ccc(C2(C(=O)O)CCCCC2)cc1C1OCC(O)C(O)C1O
InChIKey: VWFBOBPUOVYOOB-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory activity against L-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.41, ALogP 1.14, HBA 6, HBD 4, PSA 116.45, QED 0.63
Compound (SMILES): COc1ccc(C2(C(=O)O)CCCCC2)cc1C1OC(CO)C(O)C(O)C1O
InChIKey: JAEZFGMEYUZIIP-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory activity against L-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.44, ALogP 0.5, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc3ccccc3c2)CCCC1
InChIKey: VJYPLIUNFFEKMJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.62, ALogP 7.72, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: ISYWJMZRGKKVRB-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1179.63
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H]3O)c2n1
InChIKey: CYNAJKSFAJRTCT-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1019.67
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)NCCCOCC(C)C)c2=O)c1
InChIKey: HZTMVHRHUISCDR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529.63, ALogP 4.36, HBA 7, HBD 1, PSA 74.49, QED 0.33
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNC3CCCC3)c2=O)c1
InChIKey: FZFSCDONZGYLTG-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 483.56, ALogP 4.41, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): CCCCN(CCCC)CCCOc1ccc(-c2cn3c(C)cc(C)cc3n2)cc1
InChIKey: BGFLLXIGKYNRPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.6, ALogP 6.29, HBA 4, HBD 0, PSA 29.77, QED 0.33
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C3CCN(CCc4ccccn4)C3)c2=O)c1
InChIKey: BWXKRPNZKGJTSE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 532.59, ALogP 4.21, HBA 7, HBD 0, PSA 69.36, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C3CCN(Cc4ccccc4)C3)c2=O)c1
InChIKey: HXIPSJVVGOYXPH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 517.58, ALogP 4.77, HBA 6, HBD 0, PSA 56.47, QED 0.35
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: GYWQBPYNAGLBSC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: KNJHZLJXKQOZRU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.52, ALogP 3.97, HBA 5, HBD 2, PSA 97.27, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc(-c2ccccc2)c(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: OVOZMOYQOHKFLM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): O=C(CCCCCl)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: OUNSOXPSCMCFHX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Compound was tested for antagonism of Prostaglandin E2 receptor activity in guinea pig ileum assay based on the dose ratio at 3 uM
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.29, ALogP 4.6, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)NCc3ccccn3)c2=O)c1
InChIKey: OPBYZYBHFFPQKX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.55, ALogP 3.89, HBA 7, HBD 1, PSA 78.15, QED 0.37
Compound (SMILES): O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1
InChIKey: LUXAHBUKMVESIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 320.48, ALogP 4.63, HBA 4, HBD 2, PSA 41.99, QED 0.55
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: UUOZAEVZNHYAIZ-IHWZXDPASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIKey: NUNHULGUBTYECL-IHWZXDPASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 284.4, ALogP 3.48, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SIOCWTZRIYXTEE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 270.38, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N)c2=O)c1
InChIKey: AYPFBVKPMHZLON-ZDUSSCGKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.44, ALogP 2.67, HBA 6, HBD 1, PSA 79.25, QED 0.67
Compound (SMILES): C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-QLFDAEIZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 4602.57 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: LKHIZGLEJFAWDX-IHWZXDPASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C17,20-lyase enzyme, cytochrome P450 17A1 in Human testicular microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)CCc3ccccn3)c2=O)c1
InChIKey: OFKJZTZWKLEUHT-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.61, ALogP 4.28, HBA 7, HBD 0, PSA 69.36, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccc(C)cc3)[nH]2)c1
InChIKey: XMOYTZMFUFFAOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.65, ALogP 5.91, HBA 4, HBD 1, PSA 62.4, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccnc2)CCCC1
InChIKey: PAOCTPCYNFKYCQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.55, ALogP 5.96, HBA 2, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccc(OC)cc3)[nH]2)c1
InChIKey: GNEOQNVIIJIRPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.65, ALogP 5.61, HBA 5, HBD 1, PSA 71.63, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIKey: ZWNVEYTUQBSCJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.23, ALogP 2.82, HBA 6, HBD 1, PSA 89.66, QED 0.75
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cn2nc(-c3ccc(Br)o3)nc12
InChIKey: UCJICYRCCGGBIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.21, ALogP 2.57, HBA 6, HBD 1, PSA 89.66, QED 0.74
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCCc1ccccc1)NO
InChIKey: RWQSGGBAXMOKTH-SANMLTNESA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.62, ALogP 4.07, HBA 4, HBD 4, PSA 107.53, QED 0.16