lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3ccccc3)C2)cc1OC1CCCC1
InChIKey: LVMPRFXDRXVQKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.47, ALogP 4.65, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: DTSIQMOWZJDAHH-SXGWCWSVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.23, ALogP 3.89, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COC(=O)CCCCn1cnc2c1NC=NCC2O
InChIKey: CADLLRUJMWJHTH-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.3, ALogP 0.71, HBA 7, HBD 2, PSA 88.74, QED 0.61
Compound (SMILES): O=C([O-])CCCCCn1cnc2c1NC=NCC2O.[Na+]
InChIKey: IARXKSDEVISTRQ-UHFFFAOYSA-M
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.3, ALogP 1.02, HBA 6, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): CCCOc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: NNEZHAPBGFDNMZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.29
Compound (SMILES): NCc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: ZDFHJFSDTODJEA-YSUZTSSVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 576.65, ALogP 4.38, HBA 7, HBD 1, PSA 116, QED 0.21
Compound (SMILES): O=C(O)CCCCCCCn1cnc2c1NC=NCC2O
InChIKey: OVBKFFMCCMPMHV-UHFFFAOYSA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23109
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.36, ALogP 1.8, HBA 6, HBD 3, PSA 99.74, QED 0.63
Compound (SMILES): COC(=O)CCCCCCCn1cnc2c1NC=NCC2O
InChIKey: MRVTVXLEPPHJJT-UHFFFAOYSA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23109
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 1.88, HBA 7, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): CCCCCCCn1cnc2c1NC=NCC2O
InChIKey: JCNDIMKNQVCGOD-UHFFFAOYSA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23109
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 250.35, ALogP 2.34, HBA 5, HBD 2, PSA 62.44, QED 0.76
Compound (SMILES): COc1ccc(C2CCN(S(C)(=O)=O)C2)cc1OC1CCCC1
InChIKey: PYVVZCDKVHROEG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.46, ALogP 2.77, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): CC#CC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: ZBYOJSFWWJDESD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 327.42, ALogP 3.36, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CN(C)C/C=C(/c1ccc(N(C)C)cc1)c1ccccn1
InChIKey: BSQPGLNGAOVHCG-ATVHPVEESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 281.4, ALogP 3.14, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): COC(=O)CC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: USMVLJXQPRGGDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.44, ALogP 2.9, HBA 5, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)cc2c1
InChIKey: NKKXMDRURXYWLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.52, ALogP 3.3, HBA 5, HBD 3, PSA 93.36, QED 0.59
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: NQTSEFRXDSPIJI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 374.35, ALogP 3.55, HBA 4, HBD 2, PSA 108.74, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OC)c1
InChIKey: YQDGZNPRSNHCNL-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 476.53, ALogP 4.63, HBA 7, HBD 2, PSA 99.14, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C[C@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OC(C)C)c1
InChIKey: GYPOJYXMDPSAQP-GMQQYTKMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 504.58, ALogP 5.4, HBA 7, HBD 2, PSA 99.14, QED 0.42
Compound (SMILES): CCCCCCCCn1cnc2c1NC=NCC2O
InChIKey: AOYMGKKYIWXIHH-UHFFFAOYSA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23109
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 264.37, ALogP 2.73, HBA 5, HBD 2, PSA 62.44, QED 0.74
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(Br)c1)C(=O)O
InChIKey: WJETXDWIILBXCI-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.35, ALogP 3.64, HBA 6, HBD 3, PSA 99.74, QED 0.53
Compound (SMILES): CCOC(=O)C(C)(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Br)c1
InChIKey: BTUQTKOHXNERTJ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.4, ALogP 4.12, HBA 7, HBD 2, PSA 88.74, QED 0.42
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: AAYKUORGNKPQCI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.36, ALogP 5.42, HBA 4, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C([O-])C(=O)O
InChIKey: WCVUOUODFRTVDL-UHFFFAOYSA-M
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.53, ALogP 4.46, HBA 3, HBD 0, PSA 27.69, QED 0.52
Compound (SMILES): CN(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: QVDSNJHEPXTSHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.5, ALogP 4.31, HBA 4, HBD 0, PSA 30.93, QED 0.57
Compound (SMILES): O=C(O)CCCNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: HIIVSBUQALEEEY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.3
Compound (SMILES): Cc1cccc(/C(=C/CN(C)C)c2ccncc2)c1
InChIKey: KPGTVKQEXUFOMK-RQZCQDPDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.36, ALogP 3.38, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(/C(=C/CN(C)C)c2ccncc2)cc1
InChIKey: OSMVDEBYUPLWFF-ODLFYWEKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 296.41, ALogP 3.86, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CN(C)C/C=C(\c1ccncc1)c1ccc(Cl)cc1
InChIKey: UQKJFBJUKFTOKG-SXGWCWSVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 272.78, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Nc1nc(NC(=O)/C=C/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DDCUXRNACUVAKE-HGBQRMJASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.41, ALogP -0.33, HBA 10, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: GRMUCAFYWSZSCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.88, ALogP 2.39, HBA 6, HBD 2, PSA 126.23, QED 0.21
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(Cl)cc34)nc3ccccc3c2=O)c1
InChIKey: YPXGXXJVOFPJJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.91, ALogP 5.31, HBA 4, HBD 1, PSA 59.91, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoceptor in Wistar rat thoracic aorta assessed as noradrenaline-induced contractions after 30 mins
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(F)cc34)nc3ccccc3c2=O)c1
InChIKey: QTASYIGMDJHPPK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.45, ALogP 4.8, HBA 4, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MRVHYDCQEQXHKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.32, ALogP 1.87, HBA 5, HBD 1, PSA 117.82, QED 0.64
Compound (SMILES): CNC/C=C(\c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: ZJOZYSDUPAKSCW-AWNIVKPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.2, ALogP 4.04, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1[C@H](Cc2ccc(O)cc2)C(=O)N1C(=O)c1ccccc1
InChIKey: VNICUMLGVZWIGM-VXKWHMMOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.45, ALogP 3.35, HBA 5, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: YMPHCYPWPATWRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 245.26, ALogP 0.06, HBA 4, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: SOHQVXZEDRJQTR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.45, ALogP 5.14, HBA 3, HBD 1, PSA 71.44, QED 0.62
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: GWUYLVYFOIXRPU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.22, ALogP 5.59, HBA 2, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(NS(C)(=O)=O)cc3[nH]2)CC1
InChIKey: MNBKLKMYYXAKHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)c1cccc(Br)c1
InChIKey: QEPFKFBHKXYQLU-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.3, ALogP 3.17, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): O=C(O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIKey: IEOWZGRMXDQRNA-SMCANUKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 591.62, ALogP 4.62, HBA 7, HBD 1, PSA 127.28, QED 0.2
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ZMUWEJOPTWSFKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.33, ALogP 1.87, HBA 5, HBD 1, PSA 117.82, QED 0.64
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JVERQDFUUGRBBY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.77, ALogP 2.62, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Nc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: BPJUMYMTQYMSFZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.25, ALogP -0.37, HBA 4, HBD 3, PSA 109.49, QED 0.61
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: KDNSAZCZKUEOJD-DQEYMECFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 637.62, ALogP 2.16, HBA 9, HBD 5, PSA 210.56, QED 0.15
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIKey: VXIXTOPTKFLZAH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.39, ALogP 4.38, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: LMSCKDQHOTUYMW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.23, ALogP 5.15, HBA 3, HBD 1, PSA 71.44, QED 0.6
Compound (SMILES): C=C(CON=C(N)N)COc1cc(C)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: WLCMKUXPGMRAJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 469.54, ALogP 1.31, HBA 8, HBD 2, PSA 160.37, QED 0.17
Compound (SMILES): Cc1cc(OCC(F)(F)CON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: FTNAWDJDEPYSED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.51, ALogP 1.39, HBA 8, HBD 2, PSA 160.37, QED 0.22
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: KIAHUXDVSURYKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 277.3, ALogP 2.19, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1nc2cnccc2n1CCCOC1CCC(c2ccccc2)O1
InChIKey: RFTRIPDMNMTLEZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.42, ALogP 4.02, HBA 5, HBD 0, PSA 49.17, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(O)c1
InChIKey: XNGPPJRUZXMHOV-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 462.5, ALogP 4.32, HBA 7, HBD 3, PSA 110.14, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-CXDMSSIXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): COCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: IDVZDMLDMKWDKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.39, ALogP 1.62, HBA 6, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): Cc1cccc(-n2c(CCc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: JSNAYQZWWFXRLV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.46, ALogP 4.96, HBA 3, HBD 1, PSA 50.68, QED 0.48
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PSEHLVVQTMBDBA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.32, ALogP 2.11, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CC(C)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HOFOUIGNMYIXNN-GSIQFNFPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 619.63, ALogP 1.93, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c(C)cc2n1
InChIKey: KQQPGFABUPFVAK-UPVQGACJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 627.63, ALogP 2.47, HBA 9, HBD 5, PSA 210.56, QED 0.17
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCC(C)(C)O)c1
InChIKey: YAWKZANKTNYRSZ-HZFUHODCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 532.64, ALogP 5.32, HBA 7, HBD 3, PSA 110.14, QED 0.34
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CO[C@](C)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: YTDHUBSKUCOPHJ-LNWQMJQJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor)
Measurement: Kd = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.45, ALogP 2.96, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1ccc(C2CCC(OCCCn3c(C)nnc3C)O2)cc1OC
InChIKey: MIYGHOXHROYWHR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.44, ALogP 3.2, HBA 7, HBD 0, PSA 67.63, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Cc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GHORJUWYIFXSFA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.35, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): COCC(C)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: HWNXCQQEFQWPHX-NBNHAXFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 532.64, ALogP 5.44, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: ORAGDXIOMAXUIW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.46, ALogP 4.66, HBA 4, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: KXTOSKMEVPRHSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 292.36, ALogP 1.99, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): O=P(O)(O)Cc1cccc2ccccc12
InChIKey: LYGCMUNBGIOQAB-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 222.18, ALogP 2.52, HBA 1, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): O=C(O)C1(CCCCn2cnc3c2NC=NCC3O)Cc2ccccc2C1
InChIKey: OKELXQCITSLUFC-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 368.44, ALogP 2.41, HBA 6, HBD 3, PSA 99.74, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: LNDDHAFOQVYLQD-SBEKHEBASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 425.75, ALogP 9.41, HBA 1, HBD 1, PSA 12.03, QED 0.19
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: HGAPUOSEMOWPNU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.23, ALogP 5.15, HBA 3, HBD 1, PSA 71.44, QED 0.6
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccc(Cl)cc1
InChIKey: OMOZKOPPDRRUQY-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.87, ALogP 3.14, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-FVTDBDTKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to endothelin receptor in the rat heart ventricle.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): CCc1cccc(-n2c(CCc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: BCWLFJQAUBDCKQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.49, ALogP 5.21, HBA 3, HBD 1, PSA 50.68, QED 0.45
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2c1=O
InChIKey: QOQGMXBUBIXOLQ-RMKNXTFCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 354.37, ALogP 1.68, HBA 6, HBD 2, PSA 109.84, QED 0.53
Compound (SMILES): O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: RHCHOQUYGIEZEW-FCHUYYIVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.5, ALogP 3.3, HBA 5, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIKey: BTXHGQIJNKPGQA-XZOQPEGZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Prostate specific antigen PSA (Serine Protease)
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.53, ALogP 3.61, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): CC(C)CC(CCCCn1cnc2c1NC=NCC2O)(CC(C)C)C(=O)O
InChIKey: IYLHXLNYWJSQMG-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.52, ALogP 3.7, HBA 6, HBD 3, PSA 99.74, QED 0.54
Compound (SMILES): CCCCc1ncc(C(=O)O)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1
InChIKey: WDXNHTUFJUBAOM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.5, ALogP 4.1, HBA 7, HBD 2, PSA 114.51, QED 0.37
Compound (SMILES): CCCCCCCC1CCC(OCCCn2c(C)nc3cnccc32)O1
InChIKey: FMQIRPQLYMBXFC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.51, ALogP 5.01, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): COc1ccc(C2CCC(COCCn3c(C)nc4cnccc43)O2)cc1OC
InChIKey: OGWUJJPERJROCJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.48, ALogP 3.69, HBA 7, HBD 0, PSA 67.63, QED 0.54
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(c1ccccc1)c1ccccc1
InChIKey: SIEPWUZFTVTLIO-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.5, ALogP 3.61, HBA 6, HBD 3, PSA 99.74, QED 0.49
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: FQQBKLWSOPUVAC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.32, ALogP 1.77, HBA 4, HBD 3, PSA 109.49, QED 0.74
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(O)CO)c1
InChIKey: HAZBSXKXEZHGFW-XZYOMFCLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 520.58, ALogP 3.51, HBA 8, HBD 4, PSA 130.37, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(F)c(-c2cccs2)c1)c1ccc(F)cc1
InChIKey: TYZGOXFARLCGQC-ONNFQVAWSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.37, ALogP 5.59, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): COC(=O)c1ccc(OC)c(CCCn2cnc3c2NC=NCC3O)c1
InChIKey: DLOYHBZGFPGQQC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.4, ALogP 1.8, HBA 8, HBD 2, PSA 97.97, QED 0.76
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+]
InChIKey: HOILFXMQYFHUJN-ZDFSRXSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP -1.42, HBA 8, HBD 1, PSA 144.35, QED 0.36
Compound (SMILES): CC(C)CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: PXTTUPHZZUMXDB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.33, ALogP 2.53, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): NC(CCc1ccccc1)[PH](=O)O
InChIKey: BFYOJKDRJIERJF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 199.19, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CCc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: NCGSSSMQVCTNLU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 472.39, ALogP 5.98, HBA 3, HBD 1, PSA 50.68, QED 0.34
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: KUECXUACQOYKNB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): Nc1nc(O)cc(-c2ccccc2)n1
InChIKey: KXYGHDWFGFZJPJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.2, ALogP 1.43, HBA 4, HBD 2, PSA 72.03, QED 0.71
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DOMFTTQPMVIEJM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic activity against (-)-noradrenaline-induced contraction of rat prostatic vas deferens (alpha1A receptor)
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: QZJHJFWVARVANL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.39, ALogP 3.12, HBA 3, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HWQIGAIPJKUDSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.32, ALogP 1.87, HBA 5, HBD 1, PSA 117.82, QED 0.64
Compound (SMILES): COC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: ZSJIVPYJQSYHBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.4, ALogP 3.57, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): CC(C)c1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: UKXZLBDDBMTGRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human purified Prostaglandin G/H synthase 2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.46, ALogP 4.3, HBA 4, HBD 1, PSA 86.19, QED 0.87
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(-c3cccs3)cc2)cc1OC
InChIKey: AJJXVPCNPXJWDR-YRNVUSSQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.44, ALogP 5.33, HBA 4, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(-c3cccs3)cc2)cc(OC)c1OC
InChIKey: NPPBGEOLILPZBI-DHZHZOJOSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.47, ALogP 5.34, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BSEAIIVNBLDSER-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: AZBVDMNDUOURGI-XCVCLJGOSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.24, ALogP 3.86, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COC(=O)c1ccc2ccccc2c1CCCn1cnc2c1NC=NCC2O
InChIKey: MIKPTUCVJMIOKY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.43, ALogP 2.94, HBA 7, HBD 2, PSA 88.74, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C)c(CCCn2cnc3c2NC=NCC3O)c1
InChIKey: YFZDIPSQZMNRAS-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.4, ALogP 2.1, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): CC/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: SJWKALORVHFYTP-NXVVXOECSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.55, ALogP 3.72, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): COC(=O)c1cccc(CCCn2cnc3c2NC=NCC3O)c1
InChIKey: SREMDAXPDXNKPJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.37, ALogP 1.79, HBA 7, HBD 2, PSA 88.74, QED 0.82
Compound (SMILES): NC(Cc1ccccc1)[PH](=O)O
InChIKey: APQRSTHZZSRXIS-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 185.16, ALogP 0.98, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): O=C1C(=O)c2ccoc2-c2ccccc21
InChIKey: HAUHEECDQLXVSA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 198.18, ALogP 2.33, HBA 3, HBD 0, PSA 47.28, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccc(Br)cc23)n1-c1cccc(OC2CCCC2)c1
InChIKey: QJRJKKSFKCALGA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.45, ALogP 6.74, HBA 4, HBD 1, PSA 59.91, QED 0.27
Compound (SMILES): O=C([O-])CCCCn1cnc2c1NC=NCC2O.[Na+]
InChIKey: GRVDCPRCHFAABC-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 252.27, ALogP 0.63, HBA 6, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): O=C(O)CCCCCCn1cnc2c1NC=NCC2O
InChIKey: JDJHMGCDYDVKRO-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 1.41, HBA 6, HBD 3, PSA 99.74, QED 0.66
Compound (SMILES): CCOC(=O)CCCCCn1cnc2c1NC=NCC2O
InChIKey: LWIHIYZUQUSJJA-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.36, ALogP 1.49, HBA 7, HBD 2, PSA 88.74, QED 0.59
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccccc1
InChIKey: KENABUKLZKAHBP-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 3, PSA 99.74, QED 0.63
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: OVCATABFQODVNM-VGOFMYFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 307.22, ALogP 4.38, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CCCNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: VZQDACWJFARSHJ-MFOYZWKCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.26, ALogP 4.28, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): CN(C)C/C=C(/c1ccc(Cl)cc1)c1cccnc1
InChIKey: QXQBWLODWRRSQJ-SXGWCWSVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.78, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): C[N+](C)(C)c1cccc(OP2(=O)OCCCO2)c1.[I-]
InChIKey: UULGPEDLOYAJLP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory constant against eel acetylcholinesterase at pH 7.0
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.26, ALogP 2.81, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): O=C(NCCCN1CCC(n2c(O)nc3ccccc32)CC1)C(c1ccccc1)c1ccccc1
InChIKey: JFEYYMRBXRWTRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Inhibitory activity against type IIA sodium channel in CNaIIA-1 cell line expressed in CHO cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.6, ALogP 4.72, HBA 5, HBD 2, PSA 70.39, QED 0.37