lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C#N)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: CXGIHAZGTYDVDX-VEILYXNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.66, ALogP 5.54, HBA 7, HBD 0, PSA 108.53, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(CO)OC(n3cnc4c(NC5CCCC5)ncnc43)C2O)cc1
InChIKey: LDARQNUFKQRDEU-RVPDGLALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.52, ALogP 1.54, HBA 9, HBD 4, PSA 134.42, QED 0.44
Compound (SMILES): CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(C(N)=O)c3)c2c1
InChIKey: ONWXFLCOAQGPAL-GOSISDBHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.51, ALogP 3.52, HBA 6, HBD 2, PSA 95.3, QED 0.46
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1
InChIKey: HWILAVRZSLFQAM-JOCHJYFZSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.55, ALogP 3.96, HBA 6, HBD 2, PSA 95.3, QED 0.32
Compound (SMILES): CN(CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O
InChIKey: DWVWCCIVOJGTTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.91, ALogP 3.76, HBA 4, HBD 1, PSA 49.74, QED 0.59
Compound (SMILES): CN1CCN(CCOc2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: CWVSTEWDEQIXSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.89, ALogP 4.05, HBA 4, HBD 0, PSA 20.64, QED 0.66
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CC2CCCCC2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: PGWSXNGQPHJZDH-DIBXZPPDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 534.7, ALogP 6.05, HBA 6, HBD 0, PSA 84.74, QED 0.19
Compound (SMILES): CCCCCCN1C(=O)N(CCCC)C(=O)/C1=C/c1cnc(CCCC)n1Cc1ccc(C(=O)OC)cc1
InChIKey: CMECCSRIBZAWQV-QOMWVZHYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.69, ALogP 6.05, HBA 6, HBD 0, PSA 84.74, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIKey: IKCOPTIVXBNSMS-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 637.85, ALogP 8.82, HBA 5, HBD 1, PSA 64.63, QED 0.09
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(CCCN3CCCCC3)cc2)cc1
InChIKey: ILMLSUGDEMTFAD-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.63, ALogP 6.48, HBA 5, HBD 2, PSA 52.93, QED 0.44
Compound (SMILES): CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: ILGYJKHHTYQWCR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 719.76, ALogP 6.21, HBA 9, HBD 2, PSA 141.39, QED 0.14
Compound (SMILES): CCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4)cc3F)c2=O)c1
InChIKey: PMYDSQVDDCOZRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 723.75, ALogP 6.12, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: GQEYIVWYNBRECD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 733.78, ALogP 6.6, HBA 9, HBD 2, PSA 141.39, QED 0.12
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: MHQQEYDQTYTXSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.33, ALogP 3.56, HBA 6, HBD 1, PSA 68.03, QED 0.57
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccoc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: LLDURFLWNBLQPT-XYGWBWBKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 518.61, ALogP 5.26, HBA 7, HBD 0, PSA 97.88, QED 0.18
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIKey: SXTSBUJREHUEJZ-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.55, ALogP 3.14, HBA 7, HBD 3, PSA 124.4, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: DJCRAGQDESWSPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 267.11, ALogP 4.36, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccc(Cl)cc4)C3[C@H](O)C12
InChIKey: VXVSCWXRYSFXCZ-SMHFBFMPSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.05, ALogP 1.92, HBA 10, HBD 6, PSA 181.62, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-JYKZETIUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1533.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-KZSUXYPGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1533.24
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CC(F)C1=O
InChIKey: WKRYJOUCCNCEFZ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.2, ALogP 1.38, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1
InChIKey: RGTIOWVYHQFURD-HYARGMPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.46, ALogP 3.4, HBA 6, HBD 1, PSA 76.99, QED 0.43
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(C3CCNCC3)cc2)cc1
InChIKey: ZIBFYFNRTAIKMN-LOSJGSFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 419.55, ALogP 5.53, HBA 5, HBD 3, PSA 61.72, QED 0.52
Compound (SMILES): Fc1ccc(-n2cc(OCCN3CCCCC3)c3cc(Cl)ccc32)cc1
InChIKey: GAOSWGAJUGKDAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to serotonin 5-hydroxytryptamine 2A receptors using a radioligand [3H]ketanserin binding assay in rat cortical membranes
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 372.87, ALogP 5.29, HBA 3, HBD 0, PSA 17.4, QED 0.61
Compound (SMILES): COc1ccc(SC[C@H]2c3cccc(O)c3C(=O)C3=C(O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4[C@@H](O)C32)cc1
InChIKey: GPNZCSGRGOIAPN-RPGGHDGHSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 582.63, ALogP 1.43, HBA 11, HBD 6, PSA 190.85, QED 0.21
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccc(Cl)cc4)C3[C@H](O)C12
InChIKey: SHWWESHABXVDFA-RPGGHDGHSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 601.08, ALogP 2.06, HBA 10, HBD 6, PSA 181.62, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-GKKZGZOESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1533.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(NC(=O)CN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: UYFOZBPOEJFNLH-IXWZAZEQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 1534.14
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)N(C)C(=O)CCNC(C)C)cc1
InChIKey: VJZPUUGPEMLQFK-NZWZEBAWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1562.24
Compound (SMILES): O=C(O)c1ccc2c(c1)N1C(=O)CC1CC2
InChIKey: YQSQCTCUOCDPIC-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.22, ALogP 1.44, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): NNC(=O)Cc1ccccc1
InChIKey: FPTCVTJCJMVIDV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 150.18, ALogP 0.22, HBA 2, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): NNC(=O)c1ccc(Br)cc1
InChIKey: UYIMBYKIIMYFPS-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 215.05, ALogP 1.05, HBA 2, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): NNC(=O)c1ccccc1N
InChIKey: GRWMSCBKWMQPON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.17, ALogP -0.13, HBA 3, HBD 3, PSA 81.14, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CC(F)(F)C1=O
InChIKey: SHOPFZUVLSWSLQ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 241.19, ALogP 1.68, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc(Cl)cc3)ccc21
InChIKey: LOLFJCSELDRAPA-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibitory concentration against adenosine deaminase
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 481, ALogP 4.3, HBA 6, HBD 2, PSA 95.3, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: LPROLPQTWKDPNU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in PAR-1-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.93, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): O=C(O)c1cc2ccccc2c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O
InChIKey: MVQBFZXBLLMXGS-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.42, ALogP 4.76, HBA 7, HBD 4, PSA 156.85, QED 0.26
Compound (SMILES): COc1ccc2ccc(O)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2c1
InChIKey: BFBMBVAXYVNQLH-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.43, ALogP 5.07, HBA 7, HBD 3, PSA 128.78, QED 0.31
Compound (SMILES): CN1CCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: RLLNKRKFPKUNJC-LOSJGSFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.56, ALogP 4.82, HBA 6, HBD 2, PSA 56.17, QED 0.62
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(COCCN3CCCCC3)cc2)cc1
InChIKey: GPLOFIHKLFTQMK-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.63, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1cccc(/C=C/C(=O)O)c1
InChIKey: INYZHNXCHJHYNF-ZHACJKMWSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound tested for binding affinity against Leukotriene B4 receptor using radioligand binding assay from Human PMN cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.39, ALogP 3.03, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ANGDKQRQFHANRW-YENVRXEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZVHVSLFHFUNULA-GPZFAZAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosomes by radioreceptor assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 784.87, ALogP -1.96, HBA 11, HBD 11, PSA 321.47, QED 0.07
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: BRBKSPFRJQPDPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 668.22, ALogP 6.31, HBA 9, HBD 2, PSA 141.39, QED 0.19
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: UTHMGJDXHJNITH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 719.76, ALogP 6.81, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)N(CCCC)C(=O)N2Cc2csc(N)n2)n1Cc1ccc(C(=O)O)cc1
InChIKey: XLDPYCCVJVFDNB-LPYMAVHISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.66, ALogP 4.62, HBA 8, HBD 2, PSA 134.65, QED 0.25
Compound (SMILES): C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: FWRSZVPNBCWJAI-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventral prostate
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 415.39, ALogP 3.68, HBA 6, HBD 3, PSA 118.49, QED 0.29
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)ccc3cc(O)ccc23)c2ccccc12
InChIKey: BZEKJDSAPODXAQ-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.41, ALogP 4.77, HBA 7, HBD 4, PSA 139.78, QED 0.28
Compound (SMILES): CCOCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: DECHRKDVEZQXQI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 688.18, ALogP 5.29, HBA 10, HBD 2, PSA 150.62, QED 0.22
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC(F)(F)F)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: UABRZSXUBWXFOC-OYKKKHCWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 603.67, ALogP 5.97, HBA 8, HBD 0, PSA 97.63, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CCC1=O
InChIKey: XLQAIEGAEHIXRJ-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 205.21, ALogP 1.43, HBA 2, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIKey: WMFWHCRTHYQHGI-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 553.69, ALogP 6.48, HBA 5, HBD 1, PSA 64.63, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CC(F)(Br)C1=O
InChIKey: ZMEYGWYAPROCLD-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 302.1, ALogP 2.1, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIKey: OELJDZHXQRKFMR-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 581.74, ALogP 7.26, HBA 5, HBD 1, PSA 64.63, QED 0.13
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1
InChIKey: YXYLHUPSWCCNBG-OAQYLSRUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.52, ALogP 3.57, HBA 6, HBD 2, PSA 95.3, QED 0.35
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C[S+]([O-])Cc4ccccc4)C3[C@H](O)C12
InChIKey: GCIJODSHNHYEEA-CPOVSRRCSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 582.63, ALogP 0.42, HBA 10, HBD 6, PSA 204.68, QED 0.2
Compound (SMILES): CCCCCCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: FNOFKXPIODZCGQ-SMHFBFMPSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 560.67, ALogP 1.95, HBA 10, HBD 6, PSA 181.62, QED 0.19
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1
InChIKey: KCCUBLLGAMGDJL-HXUWFJFHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 446.51, ALogP 2.88, HBA 6, HBD 4, PSA 127.2, QED 0.32
Compound (SMILES): NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1
InChIKey: YBDWQONQIHCMPV-HXUWFJFHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.51, ALogP 2.53, HBA 7, HBD 3, PSA 128.06, QED 0.34
Compound (SMILES): Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)cc1
InChIKey: YYZBYPRSQIYLES-HSZRJFAPSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human adenosine deaminase (ADA)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 473.58, ALogP 3.83, HBA 6, HBD 3, PSA 115.17, QED 0.31
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: CFMUZUVRPWGTOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 724.64, ALogP 7.01, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCNC(=O)c1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: DDRMQVVVNMEVAD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 734.71, ALogP 7.05, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCCN2CCOCC2)CO1
InChIKey: BATHXHHTBDJHHT-RNPUFIIPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 773.92, ALogP 0.93, HBA 13, HBD 4, PSA 194.3, QED 0.17
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)O)cc1
InChIKey: OAJFTPHVUSXSHM-OYKKKHCWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 535.67, ALogP 5.34, HBA 7, HBD 1, PSA 108.63, QED 0.25
Compound (SMILES): NNC(=O)c1ccc(O)cc1
InChIKey: ZMZGIVVRBMFZSG-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCCC2=O)cc1
InChIKey: ZUSXGOOVZNWGPQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.95, ALogP 5.25, HBA 4, HBD 2, PSA 78.09, QED 0.44
Compound (SMILES): O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)Nc1ccc(N2CCCCC2=O)cc1
InChIKey: UFSNUSZAUNPASQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.98, ALogP 5.64, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: QWRDGVGHRRQPHC-OGLMXYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2cccnc2)cc1
InChIKey: YAZFIPQSBZHREQ-OGLMXYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccn2)cc1
InChIKey: AMEWCLDVKLXCCZ-OGLMXYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: BRBKOPJOKNSWSG-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): O=C(O)c1ccc2c(c1)N1C(=O)CC1CC2F
InChIKey: VFHYJAZQZSRGAA-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibition constant (Ki) for TEM-1 beta-lactamase
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 235.21, ALogP 1.9, HBA 2, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(-c2ccccc2)c1
InChIKey: YNCLTBZLTCIELL-MTDXEUNCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.56, ALogP 5.07, HBA 6, HBD 1, PSA 76.99, QED 0.27
Compound (SMILES): COc1cc(O)c2ccccc2c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: ARPUGEZSWJIZMR-GHVJWSGMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.43, ALogP 5.07, HBA 7, HBD 3, PSA 128.78, QED 0.31
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: JHAGRZFIEACDNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.53, ALogP 5.15, HBA 7, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: QGHUJEGPAPCLTQ-ZUZZFMILSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 603.71, ALogP 2.3, HBA 9, HBD 4, PSA 169.36, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: IEYBVWBXMQBTAO-VLHRWJQDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 702.85, ALogP 2, HBA 11, HBD 4, PSA 181.83, QED 0.22
Compound (SMILES): CCCCC1COC(=O)CC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1
InChIKey: NHIDXNXRBZTBGE-OLYOVEGESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 659.82, ALogP 3.86, HBA 9, HBD 4, PSA 169.36, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1CCC(=O)OCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
InChIKey: RWNYUMYDMQYQNX-NZQWNEQESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin inhibition (at pH 7.4)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 617.74, ALogP 2.69, HBA 9, HBD 4, PSA 169.36, QED 0.27
Compound (SMILES): CCCc1c(OCCOc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: KCLLHVKJEQSWFU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.5, ALogP 4.76, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1F
InChIKey: YKNBNVAZPPIFFW-ZSOIEALJSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.34, ALogP 3.48, HBA 6, HBD 0, PSA 63.22, QED 0.76
Compound (SMILES): COc1cc2c(NCc3cccc(Cl)c3)ncnc2c(OC)c1OC
InChIKey: ZUPSCXYTJZQJRM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.81, ALogP 3.92, HBA 6, HBD 1, PSA 65.5, QED 0.72
Compound (SMILES): COc1ccc(CNc2ncnc3c(OC)c(OC)c(OC)cc23)cc1
InChIKey: YWAUXOPEVVJCGD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 3.28, HBA 7, HBD 1, PSA 74.73, QED 0.7
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: CRJVMNPCUAKZTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 686.21, ALogP 6.45, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CCCCC(=O)Nc1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1
InChIKey: JVXHBBSLNXAWFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit aorta membrane preparations.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 719.76, ALogP 6.81, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChIKey: VACCAVUAMIDAGB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VJHJQUHYSZRPKK-PNSZKUCWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1576.26
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VJHJQUHYSZRPKK-YAWRSEABSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1576.26
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)nc1
InChIKey: NQMQRRVMTPZWOL-OGLMXYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cn1
InChIKey: SKFBHBYQZHUEME-OGLMXYFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.54, ALogP 4.46, HBA 7, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1-c1ccccc1
InChIKey: CNCXMJDABCDJPB-MTDXEUNCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.56, ALogP 5.07, HBA 6, HBD 1, PSA 76.99, QED 0.27
Compound (SMILES): O=S(=O)(O)c1cc(O)c(/N=N/c2c(O)cc(O)c3ccccc23)c2ccccc12
InChIKey: RNJMQYRNUCHBAX-QURGRASLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Effective concentration for thrombopoietin luciferase activity was determined in BAF-3 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.41, ALogP 4.77, HBA 7, HBD 4, PSA 139.78, QED 0.28
Compound (SMILES): CC(=O)N(C)CC/C=C1\c2ccc(Cl)cc2CCc2cccnc21
InChIKey: JHOJSIPGICNRRG-KPSZGOFPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.85, ALogP 4.13, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(C)CCSC[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21
InChIKey: ACIHDBXDAVSHPZ-LORFFOPBSA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.64, ALogP 1.41, HBA 10, HBD 6, PSA 181.62, QED 0.22
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: KJMFOTCDISOHDX-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.3, ALogP 3.52, HBA 5, HBD 2, PSA 101.7, QED 0.44
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCC(O)CO)C3[C@H](O)C12
InChIKey: CIDMBMACWOWJQY-UPSYKXGESA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 550.59, ALogP -1.44, HBA 12, HBD 8, PSA 222.08, QED 0.18
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCO)C3[C@H](O)C12
InChIKey: CEMSZJLOIYPYGF-DTZWRUDESA-N
Target: Multidrug transporter MdfA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEY8
Assay: Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 520.56, ALogP -0.8, HBA 11, HBD 7, PSA 201.85, QED 0.18
Compound (SMILES): C[C@](O)(COc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: JOVHEROQFVFRKR-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 463.21, ALogP 4.14, HBA 5, HBD 2, PSA 101.7, QED 0.5
Compound (SMILES): O=C(CNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: OLBPGRQBPDNABF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.84, ALogP 2.46, HBA 4, HBD 3, PSA 99.77, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)c1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1
InChIKey: RBLUZNGHONXBRY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of the compoumd to human coagulation factor Xa
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.92, ALogP 4.56, HBA 5, HBD 2, PSA 87.32, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O
InChIKey: NXDKJWPLVWUKRS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline induced contractions in prostatic portion of rat vas deferens
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 609.68, ALogP 4.22, HBA 9, HBD 1, PSA 127.99, QED 0.18
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(C(=O)OC)s2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: HJBMQFGLONEPCK-UQQQWYQISA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 592.72, ALogP 5.51, HBA 9, HBD 0, PSA 111.04, QED 0.15
Compound (SMILES): O=C1c2cccc(O)c2Cc2c(O)cccc21
InChIKey: BGECJMUUSSERAU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIKey: XDEYLPDDRSQZQP-MOSHPQCFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 438.53, ALogP 3.91, HBA 5, HBD 2, PSA 104.53, QED 0.43
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIKey: AUXPIJYABCNQJF-CPNJWEJPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.5, ALogP 3.67, HBA 5, HBD 2, PSA 104.53, QED 0.45
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIKey: AUXPIJYABCNQJF-UYRXBGFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.5, ALogP 3.67, HBA 5, HBD 2, PSA 104.53, QED 0.45
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-STIJMGRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): C[C@]12Cc3cn4c(nc3CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O)nc1ccccc14
InChIKey: GIQHGRUKLUVHHK-HDKNDPEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.58, ALogP 5.2, HBA 4, HBD 1, PSA 50.42, QED 0.55
Compound (SMILES): COC(=O)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O
InChIKey: VTHVBLVARLLTDT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.27, ALogP 2.02, HBA 5, HBD 2, PSA 83.83, QED 0.67
Compound (SMILES): CCN(CC)C(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIKey: UKJDCXLXYUNQJJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.49, ALogP 4.65, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCCCCCOc1ccc(C(=O)NC2CCCC2(C)C)cc1
InChIKey: NGAKXCSSPYNSAS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Molar concentration required to inhibit 50% of the activating delayed-rectifier K+ current in isolated guinea pig ventricular myocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.47, ALogP 4.95, HBA 2, HBD 1, PSA 38.33, QED 0.69