lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=CNc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1
InChIKey: GSQOOUSTJKSPRN-ZOQUXTDFSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Apparent binding constant against adenosine deaminase
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.22, ALogP -1.94, HBA 7, HBD 4, PSA 116.84, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(OC)ccn2)CC1
InChIKey: GCTVYNAQYNTXBH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 279.34, ALogP 2.12, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(Nc2ccccn2)CC1
InChIKey: LIKFZBWZGQWAMR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 249.31, ALogP 2.11, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): C[C@]12CCC(O)CC1=CCC1C2CC[C@]2(C)C(c3ccnn3-c3ccccc3)=CCC12
InChIKey: MEYBRQJIPYRMAI-UJOLWACXSA-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 414.59, ALogP 6.19, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cn1nccc1C1=CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VHPGMNFYRNXNDD-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): CC(C)CN(C[C@@H](O)[C@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UQLIOXPUOMTMBL-UEVCKROQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease cleavage by 50%.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 523.68, ALogP 2.91, HBA 8, HBD 3, PSA 131.19, QED 0.23
Compound (SMILES): N#CC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: SMBHALUVUUYXQI-CRGCAJGSSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 670.77, ALogP 5.28, HBA 7, HBD 3, PSA 149.44, QED 0.13
Compound (SMILES): NCCCP(=O)(O)C1CCCO1
InChIKey: QJGJPGVOAJASMV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 193.18, ALogP 0.74, HBA 3, HBD 2, PSA 72.55, QED 0.65
Compound (SMILES): CCCC(F)(F)P(=O)(O)CCCN
InChIKey: ZJYHZJCEUAXPDE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 215.18, ALogP 2, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CCCCP(=O)(O)CCCN
InChIKey: ONNMDRQRSGKZCN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 179.2, ALogP 1.41, HBA 2, HBD 2, PSA 63.32, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(C(C)O)c2)c1
InChIKey: AFYQABBRKIZIFQ-YHQYICKOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 606.86, ALogP 7.51, HBA 4, HBD 3, PSA 81.25, QED 0.16
Compound (SMILES): CC(=O)c1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: WJPAHTHQLGSMQT-XNPSPRNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.84, ALogP 7.66, HBA 4, HBD 2, PSA 78.09, QED 0.14
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: IVUMTXDNGYOSOW-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: RTYCLPBRMSOKKH-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cc(O)cc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: JCRNITBPSQPGNF-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 640.56, ALogP -1.32, HBA 15, HBD 12, PSA 281.66, QED 0.1
Compound (SMILES): O=C(C#Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NBUMMTVBNDGQSD-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.42, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): C(#Cc1ccccc1)CN(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IELIVTZRRWRREC-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.54, ALogP 5.21, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(SC)c(COc3cccc4ccc(C)nc34)c2SC)cc1
InChIKey: YMXBZVMREZEHOV-LDADJPATSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 587.77, ALogP 6.37, HBA 7, HBD 1, PSA 80.76, QED 0.16
Compound (SMILES): N/C(=N\c1ccc(CCCCO)cc1)Nc1ccc(CCCCO)cc1
InChIKey: BWTKYVRNYCIYPH-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.48, ALogP 3.37, HBA 3, HBD 4, PSA 90.87, QED 0.3
Compound (SMILES): CCCCOc1ccc(NC(=N)Nc2ccc(CCCCO)cc2)cc1
InChIKey: VQZOCVFNJLMIKC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 355.48, ALogP 4.64, HBA 3, HBD 4, PSA 77.37, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cscn1)C(C)C
InChIKey: YVDASKDJCJEOIG-XBWXEZBPSA-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 807.06, ALogP 3.81, HBA 10, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cscn1)C(C)C
InChIKey: YVDASKDJCJEOIG-FRMKCVIWSA-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 807.06, ALogP 3.81, HBA 10, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2cccc(OC)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: SOJFYIBAYMDZOI-JRFVFWCSSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.54, ALogP 3.41, HBA 5, HBD 1, PSA 79.31, QED 0.64
Compound (SMILES): CCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NXAIKJLHJJDCAN-QJPTWQEYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 65.01 nM (pChEMBL 7.190000057220459)
Descriptors: MW 269.35, ALogP -0.06, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H](N(C)C2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: CJRHXCLZYDLFTK-RRFJBIMHSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.41, ALogP 0.87, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): CCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SXSWDQYDUTZALK-BFHYXJOUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): CC1=C(c2ccccc2)C(=O)OC2CC(Cl)CCC12
InChIKey: MBRKXOAKUNDRJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.76, ALogP 3.79, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CCCCN(C)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YSTLRIPWHBZYEM-YNEHKIRRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 179.89 nM (pChEMBL 6.75)
Descriptors: MW 283.37, ALogP 0.33, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): O=C(O)CCCCC(=O)O
InChIKey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 146.14, ALogP 0.72, HBA 2, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): NC1(C23CC4CC(CC(C4)C2)C3)CCCC1
InChIKey: JHVOJYUPDOQKIQ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to synthetic Influenza A virus (A/Udorn/307/72) M2 transmembrane domain S31N mutant (22 to 46 residues) in DPC micelles measured at pH 8 by ITC method
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.37, ALogP 3.47, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(SC)c1COc1cccc2ccc(C)nc12
InChIKey: CNQXHTZBJVYQCO-GZTJUZNOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 609.67, ALogP 6.66, HBA 6, HBD 1, PSA 80.76, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: OGLPMQNZHVJQFI-NNFJYWIMSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.69, ALogP 5.45, HBA 4, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: VEYVQIMFSVEJGZ-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.73, ALogP 6.28, HBA 1, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: DFPCVVZATIUBJZ-USOMCTOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 524.66, ALogP 4.74, HBA 6, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): CCN(Cc1ccc(C)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: OKHRWBVXVXXGLN-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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 426.58, ALogP 4.81, HBA 4, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: NVCMKCBLQDUADQ-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 447, ALogP 5.16, HBA 4, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): CCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HXGVFIWGGUQRIO-YNEHKIRRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.37, ALogP 0.33, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: DIVWCYHNQIMLLP-NKBKYVEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 695.74, ALogP 3.21, HBA 9, HBD 4, PSA 140.4, QED 0.18
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: KQOVSEYTSQWNCB-CEWIDEQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 730.18, ALogP 3.87, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)cc2o1
InChIKey: IVJMJRRORVMRJJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: FWOMNSHUGZGFMK-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): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: WBOZEGWXOQPRQA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4c(O)cccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1NC(CO)CO
InChIKey: CIRLWGRVQDRHFU-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cccc(O)c4c23)C(=O)N1NC(CO)CO
InChIKey: QBUADAHNTFWFRP-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: XKJLIBHNRDDCCR-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 592.56, ALogP -0.44, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: JPNGWDQTHCEPFM-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.56, ALogP -1.03, HBA 14, HBD 11, PSA 261.43, QED 0.1
Compound (SMILES): CCCCCc1cc2c(c3c1CCCO3)C1C=C(C)CCC1C(C)(C)O2
InChIKey: ZSWRBXLXOXOSOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.53, ALogP 6.36, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): C1CNC(C23CC4CC(CC(C4)C2)C3)C1
InChIKey: YVRRAISBZUMEJB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 205.34, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CCCCCc1cc2c(c3c1CCCO3)C1CC=CC[C@H]1C(C)(C)O2
InChIKey: LKLPFIQXMZIEMA-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1.
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 340.51, ALogP 5.97, HBA 2, HBD 0, PSA 18.46, QED 0.5
Compound (SMILES): O=c1c(/C=N/OCCCCCO/N=C/c2cc(Br)c(O)c(Br)c2)coc2c(Cl)cc(Cl)cc12
InChIKey: IKVWNSIHUKQMGJ-ILLNUACUSA-N
Target: Protein-tyrosine sulfotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60704
Assay: Inhibitory activity of compound was determined against human tyrosylprotein sulfotransferase-2 (hTPST-2) using [35S]PAPS radioligand
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 621.11, ALogP 6.9, HBA 7, HBD 1, PSA 93.62, QED 0.15
Compound (SMILES): CCCCC(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)OCC
InChIKey: NMRFIHVJGSKGIV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.44, ALogP 4.67, HBA 6, HBD 1, PSA 85.97, QED 0.56
Compound (SMILES): CCOC(=O)C(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: FIBZTJYDEQEKEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.36, ALogP 3.5, HBA 6, HBD 1, PSA 85.97, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: CEWSPMPPZHRODM-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 336.48, ALogP 5.33, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1cccc(Cl)c1Cl
InChIKey: ZUWZQZAJISBAHD-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.32, ALogP 6.02, HBA 1, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)NCC2(c3ccccc3)CCCCC2)c1
InChIKey: WCSZVPSEKUGUES-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 336.48, ALogP 5.33, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCN(Cc1cccc(OC)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: YYHXUDXIKZMUCQ-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.58, ALogP 4.51, HBA 5, HBD 1, PSA 71.63, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(C#N)cc2)c1C
InChIKey: ZOZSDSQUJKFDJF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 277.31, ALogP 1.96, HBA 5, HBD 1, PSA 95.99, QED 0.92
Compound (SMILES): CCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: RUXBAAFLWYBMAI-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.38, ALogP 0.15, HBA 4, HBD 4, PSA 121.52, QED 0.56
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1NC(=O)C(C)C
InChIKey: ZDYZHXUKXANZNA-HBNTYKKESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 6397.35 nM (pChEMBL 5.190000057220459)
Descriptors: MW 283.33, ALogP -0.63, HBA 4, HBD 4, PSA 121.52, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccccc1
InChIKey: LEZJNENLJRIIBJ-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.32, ALogP 4.79, HBA 2, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)C1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: CCSRVGIDPKQMDM-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.45, ALogP 1.25, HBA 5, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C/CNC(=O)C/C=C/CNC(=O)C/C=C/CNC(=O)CCCCC(=O)C(CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XVKDTKPRRFIVJI-OIDJGNKPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1647.94
Compound (SMILES): O=C1Sc2ccc(Br)cc2C(=O)N2CSCC12
InChIKey: BSMXFJKVNOUMID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 330.23, ALogP 2.6, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCSC1C(=O)S2
InChIKey: AYWJIQYRCOQHDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 265.36, ALogP 2.14, HBA 4, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc3cc(-c4ccccc4)ccn3c12
InChIKey: WYLMIXDGNXKIMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.4, ALogP 3.05, HBA 5, HBD 1, PSA 72.16, QED 0.53
Compound (SMILES): O=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: MRCLOFVOQWMJPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 382.42, ALogP 2.91, HBA 6, HBD 0, PSA 61.3, QED 0.48
Compound (SMILES): Nc1cccc([S+]([O-])Cc2ccc(OCCCCCCCCc3ccc(C(F)(F)F)cc3)c(/C=C/C(=O)O)n2)c1
InChIKey: LVKUKZDXLRSTSX-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.66, ALogP 7.05, HBA 5, HBD 2, PSA 108.5, QED 0.09
Compound (SMILES): CCCCOc1cccc(C(O)CCc2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIKey: BAJJAZNJRHGFID-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.9, HBA 5, HBD 3, PSA 99.88, QED 0.34
Compound (SMILES): CCCN(CCC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MUAKAPZVYKVOTQ-BFHYXJOUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DLUDMOWAEDKCDD-YNEHKIRRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.37, ALogP 0.38, HBA 4, HBD 4, PSA 104.45, QED 0.56
Compound (SMILES): CCCN[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FNCJWVGYTHJBEJ-HBNTYKKESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 255.32, ALogP -0.4, HBA 4, HBD 4, PSA 104.45, QED 0.53
Compound (SMILES): COc1ccc(C(Oc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1
InChIKey: VSPFPBPROGTMGI-ZXTYOHMPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 520.53, ALogP 3.14, HBA 6, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KCFBVRUUXGRDFO-YDHLFZDLSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.4, ALogP 1.04, HBA 5, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AFLDFPZVFGTFPO-FBMYCXESSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 320.44, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: PKYOHQGXPPVIGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.48, ALogP 3.28, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)C(=O)O
InChIKey: NDFNIQGCVBBXGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 309.39, ALogP 1.67, HBA 4, HBD 1, PSA 75.29, QED 0.79
Compound (SMILES): O/N=C/c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: SNDKJSPRXYSHAS-XVDICVRISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 245.28, ALogP 2.23, HBA 4, HBD 2, PSA 70.5, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: ZOGPOQHYQBSBBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 364.41, ALogP 2.28, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(-c4ccccc4)ccn32)n(Cc2ccccc2)c1=O
InChIKey: PRAIDRDLWXIJJH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.48, ALogP 3.94, HBA 6, HBD 0, PSA 61.3, QED 0.44
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(nc4ccccn43)n(Cc3ccccc3)c2=O)cc1
InChIKey: RLTXMMRGUODGAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the human Adenosine A3 receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.45, ALogP 2.92, HBA 7, HBD 0, PSA 70.53, QED 0.45
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])Cc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: JXYQZDHNEDWVDH-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.71, ALogP 6.3, HBA 6, HBD 2, PSA 129.01, QED 0.1
Compound (SMILES): CCCCP(=O)(O)CC(O)CN
InChIKey: WLECPZJERMBRKY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 195.2, ALogP 0.38, HBA 3, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): COC(=O)CCCCC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1SC
InChIKey: DWSHMWJCXXOESP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 553.68, ALogP 4.67, HBA 8, HBD 1, PSA 107.06, QED 0.18
Compound (SMILES): CCCCOc1cccc(C(O)/C=C/c2cccc(CC(O)c3cccc(C(=O)[O-])c3)n2)c1.[Li+]
InChIKey: SEEULXRNAVVAIE-IERUDJENSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.53, ALogP 4.98, HBA 5, HBD 3, PSA 99.88, QED 0.36
Compound (SMILES): CCC(CC)(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KESDVVHGRDVTAS-LHEWISCISA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 701.87, ALogP 6.73, HBA 6, HBD 3, PSA 125.65, QED 0.09
Compound (SMILES): CC(C)(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: MYBBTGORNPKHDT-BHVANESWSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 673.81, ALogP 5.95, HBA 6, HBD 3, PSA 125.65, QED 0.12
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2cnnc12
InChIKey: IESYTBDOVCIPKA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.06, ALogP 2.29, HBA 5, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): Oc1nc2cc(Cl)cc(Cl)c2n2cnnc12
InChIKey: HHAREHKTEFCEMS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 255.06, ALogP 2.29, HBA 5, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): CCCCN(CC)[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XAOXVEKLSJSSHZ-BFHYXJOUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 84.92 nM (pChEMBL 7.070000171661377)
Descriptors: MW 297.4, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): C(=C/c1ccccc1)\CN(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: WCXOWTJHPPKZLX-ISDHSLPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.55, ALogP 5.87, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1C(NC(C)=O)CC2
InChIKey: PRGILOMAMBLWNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): O=C1Sc2ccc(Br)cc2C(=O)N2CCSC12
InChIKey: DEJCMERWZXLMAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 330.23, ALogP 2.6, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BZOVIANTXWFNRZ-IZUXXJOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 287.36, ALogP 3.4, HBA 4, HBD 2, PSA 70.5, QED 0.34
Compound (SMILES): CCCCCCC(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)O
InChIKey: LTNGSIABFWCSEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.44, ALogP 4.97, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc(C(=O)O)cc2)c1=O)C(=O)C(F)(F)F
InChIKey: DQVDGXNVKFNHKC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.53, ALogP 3.67, HBA 6, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccccc2C(=O)O)c1=O)C(=O)C(F)(F)F
InChIKey: ADVHGQZABZVPCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 557.53, ALogP 3.67, HBA 6, HBD 3, PSA 134.57, QED 0.35
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2cccc(C(=O)O)c2)c1=O)C(=O)C(F)(F)F
InChIKey: BQNOPKVSEDSMKQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 573.52, ALogP 4.23, HBA 7, HBD 3, PSA 143.8, QED 0.33
Compound (SMILES): CCCCCCCCC(O)CCc1cccc(CC(O)c2cccc(C(=O)[O-])c2)n1.[Li+]
InChIKey: XUPNCKXCQLSESU-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]- LTB4 binding on human whole cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.56, ALogP 5.1, HBA 4, HBD 3, PSA 90.65, QED 0.37
Compound (SMILES): CCC(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VIPZFBVMNXXPOS-IQJOONFLSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 2697.74 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.3, ALogP -0.87, HBA 4, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2ccnc12
InChIKey: INRPWJDBSCEMAX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.08, ALogP 2.89, HBA 4, HBD 1, PSA 50.42, QED 0.67
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(SC(C)(C)C)oc23)C(O)C1
InChIKey: IUCLAKBWNSRBAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.48, ALogP 2.87, HBA 7, HBD 3, PSA 94.14, QED 0.69
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(Cl)c1COc1cccc2ccc(C)nc12
InChIKey: MBVMOWMEJWFOBO-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 598.02, ALogP 6.6, HBA 5, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(Cl)c1COc1cccc2ccc(C)nc12
InChIKey: TTZDPFYXDMUHJE-MHWRWJLKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 598.02, ALogP 6.6, HBA 5, HBD 1, PSA 80.76, QED 0.22
Compound (SMILES): O=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1CC1CC1
InChIKey: SGNCTBLOFLIZCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine A2A receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.39, ALogP 2.27, HBA 6, HBD 0, PSA 61.3, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIKey: YEHUFKUQNJXVNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 receptor
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 320.35, ALogP 1.88, HBA 6, HBD 0, PSA 61.3, QED 0.58
Compound (SMILES): CC(=O)OCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: XJEXKHNQUHSDNN-UHBGNVCTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 634.87, ALogP 7.52, HBA 5, HBD 2, PSA 87.32, QED 0.13
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(C[S+]([O-])c3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1
InChIKey: VLBPPLSIRHERBB-ZNTNEXAZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 676.86, ALogP 7.26, HBA 7, HBD 2, PSA 137.88, QED 0.06
Compound (SMILES): COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NC(=O)C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIKey: DNCMVHMLYHMBEJ-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 592.71, ALogP 6.47, HBA 7, HBD 3, PSA 135.05, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1cccs1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: QMDCNQALVITTQM-PKFCDNJMSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 420.43, ALogP 1.11, HBA 6, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccncc2C)c1
InChIKey: YEPFSMKOUMZYJN-NGFHQYDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): COc1ccc([C@@H](O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)cc1
InChIKey: FQWWTJVHWQEHOI-OFQRWUPVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.43, ALogP 1.05, HBA 6, HBD 4, PSA 142.03, QED 0.35