lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4ccc(CO)cc4)cc3)oc(=O)c12
InChIKey: BIFXILGAVVXNFT-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.45, ALogP 3.87, HBA 6, HBD 1, PSA 80.4, QED 0.52
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(N(C)C)c3ccccc23)ccc1O
InChIKey: YTSVKUYTECYXMS-LPYMAVHISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.42, ALogP 3.38, HBA 5, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(C)=O
InChIKey: RQANDSXESTWXAJ-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 546.53, ALogP 1.36, HBA 9, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): COc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: IILIVCVVZSPCRP-QHERXFFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 329.44, ALogP 2.58, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: XWGIKPIIQBFYGG-UOTBZOLVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 935.23, ALogP 3.89, HBA 10, HBD 8, PSA 198.66, QED 0.06
Compound (SMILES): C=CCCOc1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: VZQLTAPRNYDQJD-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 276.29, ALogP 1.29, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): O=C(NO)C1COC(c2ccc(C(F)(F)F)nc2)=N1
InChIKey: ZABSKCKUBLNRPR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.19, ALogP 0.75, HBA 5, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): Cn1c(=O)c2nn(-c3ccccc3)cc2c2ccccc21
InChIKey: BWHJBMVFOYHLHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 275.31, ALogP 2.88, HBA 4, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): C=CCOc1ccc(C2=NC(C(=O)NO)CO2)cc1C(F)(F)F
InChIKey: IRJRUPACTDBKDZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.26, ALogP 1.92, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): O=C(NCCN1CCCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: ALTXCOPWMUDTBZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 594.73, ALogP 5.98, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: UCNDRGGJCFHDEO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.7, ALogP 5.59, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: DDDKWJJIQKFHHH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.69, ALogP 5.36, HBA 4, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): O=C(NO)C1COC(c2ccc(F)c(Br)c2)=N1
InChIKey: YBNWKGBWDOTZJT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 303.09, ALogP 1.24, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: HJSSHXVIZGRZSS-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 536.65, ALogP 3.89, HBA 6, HBD 5, PSA 106.09, QED 0.23
Compound (SMILES): COc1ccccc1CNC(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C
InChIKey: RPNSLZSITFBVPE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.49, ALogP 4.45, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: KLUFHTIGWLCRKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 364.41, ALogP 4.83, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): c1ccc(CCNc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: CYSDHZJPDQKSJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.45, ALogP 5.23, HBA 4, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3cnc(C)c3)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: OMVJLSXLSWVWJT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 554.05, ALogP 5.8, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-c3cccnc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ARABSXBGVKXIKD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 565.07, ALogP 6.68, HBA 6, HBD 2, PSA 93.21, QED 0.24
Compound (SMILES): CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: JONYPUKQVRMTRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.52, ALogP 4.32, HBA 9, HBD 2, PSA 126.72, QED 0.27
Compound (SMILES): O=S(=O)(c1cccs1)N1CC(CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: MDZZMKUJQUEUHZ-SSYAZFEXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.75, ALogP 5, HBA 5, HBD 1, PSA 60.85, QED 0.43
Compound (SMILES): CC(=O)N(O)c1cccc(C(=O)c2ccc(Cc3nc4scc(C)c4c(=O)o3)cc2)c1
InChIKey: YYUVBJSVGUHFJZ-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.47, ALogP 4.12, HBA 7, HBD 1, PSA 100.71, QED 0.29
Compound (SMILES): COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: OTEUCXIVYSDXSR-GKCIPKSASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.42, ALogP 2.79, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C1CC[C@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-AGRHKRQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: IHQOLDBRNQEINO-PEPUJIJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 907.18, ALogP 4.04, HBA 10, HBD 8, PSA 198.66, QED 0.07
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1c(-c2ccccc2)noc1C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3c(-c4ccccc4)noc3C)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: HKLUQPHPQBDWEO-SZODPJFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 917.13, ALogP 2.63, HBA 14, HBD 8, PSA 250.72, QED 0.07
Compound (SMILES): O=C(NO)C1COC(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)=N1
InChIKey: RLGZUCIHRJQYTR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.32, ALogP 1.82, HBA 7, HBD 2, PSA 123.29, QED 0.46
Compound (SMILES): Oc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: AXFIIVHPUHXMCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CC1Cc2cc(O)c3c(c2C(=O)O1)C(=O)C=C(C1=CC(=O)c2c(c(O)cc4c2C(=O)OC(C)C4)C1=O)C3=O
InChIKey: KKAMFSFWHHEWDZ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 514.44, ALogP 2.61, HBA 10, HBD 2, PSA 161.34, QED 0.54
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1cccc(OCC(=O)O)c1)c1ccccc1
InChIKey: DQNDLMZHZOYCAU-ZNTNEXAZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha
Measurement: IC50 > 11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 374.44, ALogP 5.22, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC(=O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3C)cc1)c1ccccc1C2
InChIKey: LCAJHIWAYHQYBE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.63, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)C1(C)OC(O)=C(CCc2ccccc2)C1=O
InChIKey: VYZNRXORPKTBLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.38, ALogP 2.66, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): C[n+]1ccc(/C=C/c2ccccc2)cc1
InChIKey: YVXDRFYHWWPSOA-BQYQJAHWSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 196.27, ALogP 2.68, HBA 0, HBD 0, PSA 3.88, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIKey: CDLUDSPDBHHBGT-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.42, ALogP 5.51, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: HPRDHOSSXGIXHM-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.75, ALogP 4.91, HBA 6, HBD 5, PSA 106.09, QED 0.18
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+]
InChIKey: FHOXDDIVUQTWML-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.42, ALogP 5.51, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3cccs3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: CUBGMDXVITWRSB-QTDZXXNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 795.09, ALogP 0.69, HBA 12, HBD 8, PSA 198.66, QED 0.11
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccn1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccn3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: PYVYPFLWULRSGG-FXDWKFNTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 785.01, ALogP -0.64, HBA 12, HBD 8, PSA 224.44, QED 0.09
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)CCc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)CCc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: OSVARXBLQYUJJF-GDWNOHHZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 811.09, ALogP 1.35, HBA 10, HBD 8, PSA 198.66, QED 0.1
Compound (SMILES): COP(=O)(O)CC(NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)O
InChIKey: XQOHQQNCVBYDIT-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.44, ALogP 1.15, HBA 8, HBD 5, PSA 202.52, QED 0.2
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCC2CC2)C(F)(F)F)c(O)nc1C
InChIKey: DWVSHPRSOSSELY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.38, ALogP 4.26, HBA 3, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): CCCOC(C#CC1CC1)(c1cc(CC)c(C)nc1O)C(F)(F)F
InChIKey: UBFFGLYHUXZQTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.37, ALogP 4.26, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4ccccc4)cc3)oc(=O)c12
InChIKey: YKXBRNSTEOUHDR-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.42, ALogP 4.38, HBA 5, HBD 0, PSA 60.17, QED 0.51
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: JBZKRRIUKPZZGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 597.8, ALogP 5.46, HBA 6, HBD 3, PSA 106.09, QED 0.11
Compound (SMILES): CCOC(C#CC1CC1)(c1cc(CC)c(C)nc1O)C(F)(F)F
InChIKey: GFCFCFQXNXWQIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.35, ALogP 3.87, HBA 3, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YAHJIURYXALSGX-GPJHCHHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 0.981 nM (pChEMBL 9.010000228881836)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): C[C@]1(Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC1=O
InChIKey: HRGPVCMZQOXBLO-UJUOIFIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: RGMHDXJDLDUHAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 577.81, ALogP 5.19, HBA 6, HBD 3, PSA 106.09, QED 0.15
Compound (SMILES): O=C1CC[C@@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-VMDGZTHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): Cc1cc(C)cc(CN(C)C(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1
InChIKey: CZPWZLLKNSCBBA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.59, ALogP 6.1, HBA 3, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nn(-c3ccccc3)cc2c2ccccc21
InChIKey: DEJKPQRNRINUBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 303.37, ALogP 3.75, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OC)C(F)(F)F)c(O)nc1C
InChIKey: WMGMOHCDJHQAIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.32, ALogP 3.48, HBA 3, HBD 1, PSA 42.35, QED 0.87
Compound (SMILES): Oc1nc2ccccc2cc1C(C#CC1CC1)(OCc1ccccc1)C(F)(F)F
InChIKey: BWWRQIOZJFXZDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 36.01 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.4, ALogP 5.33, HBA 3, HBD 1, PSA 42.35, QED 0.61
Compound (SMILES): Oc1ncccc1C(C#Cc1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIKey: ZRORZOALIRLCHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 11.69 nM (pChEMBL 7.929999828338623)
Descriptors: MW 383.37, ALogP 4.81, HBA 3, HBD 1, PSA 42.35, QED 0.66
Compound (SMILES): Oc1ncccc1C(C#CC1CC1)(Oc1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: LPELBZMILOQNRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 24.34 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.41, ALogP 5.83, HBA 4, HBD 1, PSA 51.58, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Nc2c(-c3ccccc3)c3cc(C)c(C)cc3c(=O)n2C)c1
InChIKey: HPSOFZODPZQTAH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.51, ALogP 5.77, HBA 3, HBD 2, PSA 63.13, QED 0.45
Compound (SMILES): N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1
InChIKey: SSSXBBASYYVGCI-HSZRJFAPSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.49, ALogP 3.64, HBA 4, HBD 5, PSA 139.99, QED 0.27
Compound (SMILES): N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3Cl)[nH]n2)CC1)C1CCCCC1
InChIKey: KJRKFAQMFMFHRL-HSZRJFAPSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.05, ALogP 2.98, HBA 4, HBD 5, PSA 139.99, QED 0.29
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@H](O)CC[C@@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-OLQIXAPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@H](N=C(N)N)C1CCCCC1
InChIKey: GPTIUQHAKSANDO-AZGAKELHSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse interleukin-2 alpha receptor by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.63, ALogP 1.63, HBA 5, HBD 4, PSA 148.9, QED 0.17
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIKey: FCHGWXRRUUCKFK-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.42, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3cccc(C(F)(F)F)c3)cc1CC2.[Na+]
InChIKey: ZREQEPXFVSNAEK-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.39, ALogP 6.52, HBA 2, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): CC(C)CNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: VASWCZNNYHXDLS-DQKWKFQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 687.91, ALogP 3.09, HBA 7, HBD 6, PSA 148.66, QED 0.14
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(N)=O
InChIKey: KMGABVMIQPZZHU-MOYXPMDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 631.8, ALogP 1.8, HBA 7, HBD 6, PSA 162.65, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@@H](N=C(N)N)C(C)C
InChIKey: BWMBRQDEPKCRBD-GMAHTHKFSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse interleukin-2 alpha receptor by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 477.57, ALogP 0.7, HBA 5, HBD 4, PSA 148.9, QED 0.18
Compound (SMILES): O=C(NO)C1COC(c2ccc(OC(F)(F)F)c(Cl)c2)=N1
InChIKey: RLAKMLLTALVONP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.64, ALogP 1.89, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): CCOc1cc(C2=NC(C(=O)NO)CO2)ccc1F
InChIKey: MEWMECOTKZWTEZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.24, ALogP 0.88, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): C/C(=C\c1ccccc1)c1cc[n+](C)cc1
InChIKey: GLGJVQXSTKZUQN-OUKQBFOZSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.3, ALogP 3.07, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: UIEOBDKGUBTJQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 569.75, ALogP 4.77, HBA 6, HBD 3, PSA 106.09, QED 0.13
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIKey: IYFACCQJUYZHHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 561.53, ALogP 7.52, HBA 3, HBD 1, PSA 54.34, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)CSc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIKey: VKXFIVFHZDAXNJ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 401.46, ALogP 6.32, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCC4)CC3)Cc3ccccc32)cc1
InChIKey: MVPFSLAMRFZZRY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.73, ALogP 5.9, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)c(Cl)c3Cl)nn2C)CC1
InChIKey: JBUWVUTXZMCPRZ-QGZVFWFLSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.48, ALogP 2.61, HBA 6, HBD 4, PSA 151.86, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(Cl)cc(Cl)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: VPZHHFGGFNADGH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.37, ALogP 5.49, HBA 4, HBD 0, PSA 55.2, QED 0.4
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2C(=O)CC[C@H]3C1
InChIKey: FYULEOKOSVDLQX-HNHYXYPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 273.33, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=P(O)(O)C(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: VGPQYODKFJUELV-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 400.41, ALogP 6.29, HBA 1, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): O=P(O)(O)C(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: WHSGTICTSSPXAG-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 324.32, ALogP 4.62, HBA 1, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2ccc(Nc3ccccc3)nc21
InChIKey: FQUIMIMTKNYGHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.28, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC(=O)O)cc1)c1ccccc1
InChIKey: SBXYYKVYOGLJOX-GYHWCHFESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.44, ALogP 5.22, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): C=CCc1c(C)c(C2=NC(C(=O)NO)CO2)cc(F)c1OC
InChIKey: MUQNFTLEUXEWMN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 308.31, ALogP 1.52, HBA 5, HBD 2, PSA 80.15, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIKey: GQZCKCNQGNTWQE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.56, ALogP 5.88, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): C[n+]1ccc(/C=C/c2cc3ccccc3c3ccccc23)cc1
InChIKey: CUIDVHMKFCRIHY-ZHACJKMWSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.39, ALogP 4.99, HBA 0, HBD 0, PSA 3.88, QED 0.36
Compound (SMILES): O=P(O)(O)Cc1cccc(C(F)(F)F)c1
InChIKey: TVXYXFHWFHNWTJ-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 240.12, ALogP 2.38, HBA 1, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)SCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIKey: KXEFAUFFAGSYMO-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.46, ALogP 6.32, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1SC2.[Na+]
InChIKey: VKUOPYBOAOYBER-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.44, ALogP 6.01, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): O=P(O)(O)C(c1ccccc1)c1ccccc1Cl
InChIKey: ZHTXGNSLNAIKJG-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 282.66, ALogP 3.61, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): Oc1nc2ccccc2c2cn(-c3cccc(F)c3)nc12
InChIKey: FYGVSEPWSDKUAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 279.27, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): COc1ccc(C(c2ccccc2)P(=O)(O)O)cc1
InChIKey: OBVZOSNJEONCQO-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 278.24, ALogP 2.96, HBA 2, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): CN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: ALESBZWZJZPACS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.41, ALogP 3.96, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): O=P(O)(O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: GCYWJGFNLSDOKK-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 316.21, ALogP 3.97, HBA 1, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: FRWGPQGSPMCODZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.34, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.1
Compound (SMILES): C[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: SSQONQKUEJFTBA-SQTZCGGWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.65, ALogP 1.34, HBA 6, HBD 5, PSA 119.56, QED 0.34
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1OC2.[Na+]
InChIKey: JHDXABBELHOCBL-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.37, ALogP 5.3, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: SAHLSPFOTOALLV-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.24, ALogP 4.17, HBA 1, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=P(O)(O)C(c1ccccc1)c1ccccc1C(F)(F)F
InChIKey: OCBYAVPAQOOKIU-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.21, ALogP 3.97, HBA 1, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)CC21
InChIKey: YCHYFHOSGQABSW-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 480.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZKUIGFKRPUCRRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 511.45, ALogP 6.37, HBA 6, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): COc1ccc(Nc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: DFRMPGWCYUTILD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.3, ALogP 5.66, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@@H](CC1CCCCC1)N=C(N)N
InChIKey: MCWWAEOCNFUYJG-FTJBHMTQSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse interleukin-2 alpha receptor by ELISA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 531.66, ALogP 2.02, HBA 5, HBD 4, PSA 148.9, QED 0.16
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CC(N)=O
InChIKey: KMGABVMIQPZZHU-YQGVTGCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 631.8, ALogP 1.8, HBA 7, HBD 6, PSA 162.65, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N1
InChIKey: VTIVDGJRPYSBSH-XQUALCHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 564.64, ALogP -0.64, HBA 7, HBD 6, PSA 196.95, QED 0.28
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: YFXZEQULKBEFGO-XQUALCHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 566.66, ALogP -0.52, HBA 7, HBD 6, PSA 196.95, QED 0.26
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N1
InChIKey: MVRHQFUASVSYDB-CJRSTVEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NCC(=O)O)cc21
InChIKey: PDQAWZCYKZYGML-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.4, ALogP 0.95, HBA 6, HBD 4, PSA 155.99, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: HICKYGRWRWKZBA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 669.66, ALogP 6.51, HBA 6, HBD 2, PSA 126.78, QED 0.21
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3cccc(C4(C(F)(F)F)N=N4)c3)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: LPQFUCIZBGHHJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 699.69, ALogP 6.52, HBA 7, HBD 2, PSA 136.01, QED 0.19
Compound (SMILES): O=P(O)(O)C(CCc1ccccc1)c1ccccc1
InChIKey: GKEBQWSROZOYSD-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.27, ALogP 3.54, HBA 1, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)CC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: VRDNLJZEEVNRFF-JPHBTFASSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 660.57, ALogP -0.87, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: XJUJKUOYABTRQY-MEOSDYHSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 618.53, ALogP -1.05, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): NC(=O)[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NC2(Cc3ccccc3C2)C(=O)N1
InChIKey: YFKXNEKIMXIPLT-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 564.64, ALogP -0.94, HBA 7, HBD 7, PSA 205.74, QED 0.24