lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC/C=C(\c1cccnc1)c1ccccc1Br
InChIKey: WPUJWWMAAZVULK-MDWZMJQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1ccccc1Br
InChIKey: OSEDUMGOKRCANL-NTEUORMPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: WJFAAUIYJQVQJJ-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.53, ALogP 3.34, HBA 5, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1ccccc1
InChIKey: ACVFYBAATJLPOH-FJNYLYSMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibitory activity against squalene synthetase in the presence of inorganic pyrophosphate (PPi)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.51, ALogP 6.2, HBA 1, HBD 1, PSA 12.03, QED 0.4
Compound (SMILES): CC(NC(=O)C(CC(=O)NO)Cc1ccccc1)C(C)C(=O)O
InChIKey: NCRRVZWKRMMUSN-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 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.36, ALogP 0.97, HBA 4, HBD 4, PSA 115.73, QED 0.42
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-DZZYDSNESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2c1=O
InChIKey: OKIZRSLVLMFZQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CCPA binding to human recombinant Adenosine A1 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.4, ALogP -0.02, HBA 7, HBD 4, PSA 142.1, QED 0.43
Compound (SMILES): CCC(CO)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: CICVRMZHTUTILV-NBNHAXFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.64, ALogP 5.18, HBA 7, HBD 3, PSA 110.14, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)C(=O)N(C)C)c1
InChIKey: IDRPGYTWDRQQOE-NBNHAXFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 559.66, ALogP 4.88, HBA 7, HBD 2, PSA 110.22, QED 0.38
Compound (SMILES): CC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: UKHIXBAHBRUVMS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)(C)O)c1
InChIKey: GJLMSZJTTPBCHM-GMQQYTKMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.61, ALogP 4.93, HBA 7, HBD 3, PSA 110.14, QED 0.39
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-NSGJSMTFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the porcine aortic smooth muscle
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CNC/C=C(/c1ccc(Cl)cc1)c1cccnc1
InChIKey: IJBZBGVEDKSOHI-NVNXTCNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.75, ALogP 3.39, HBA 2, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2c1=O
InChIKey: RHXQXXAAGGYVFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.41, ALogP -0.06, HBA 7, HBD 4, PSA 147.89, QED 0.43
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: RAHIHNWEZPLHGV-WEVVVXLNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 233.22, ALogP 1.57, HBA 5, HBD 2, PSA 90.55, QED 0.36
Compound (SMILES): CN(C)C/C=C(/c1ccc([Si](C)(C)C)cc1)c1cccnc1
InChIKey: YNGDDYXCAGZASF-UNOMPAQXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.52
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)nc2c1=O
InChIKey: SAIMCJSPHKXHRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.54, ALogP 1.56, HBA 8, HBD 2, PSA 142.62, QED 0.48
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1=O
InChIKey: YGOGDSPLTDDFNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.51, ALogP 0.95, HBA 7, HBD 2, PSA 133.39, QED 0.53
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: OOKHBGUVFNXREL-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 334.35, ALogP 1.3, HBA 4, HBD 3, PSA 112.57, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCc1ccccc1
InChIKey: HKRHZIHACCIQDM-LFIBNONCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K4F2
Assay: Inhibitory activity against 15-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.35, ALogP 3.18, HBA 5, HBD 2, PSA 90.55, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: JNRHNGGTJOBXHL-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.5, ALogP 3.34, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)nc2c1=O
InChIKey: GXXUBSFHBWUPBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.53, ALogP 1.42, HBA 7, HBD 2, PSA 116.32, QED 0.53
Compound (SMILES): CCOC(=O)CCCCCCn1cnc2c1NC=NCC2O
InChIKey: LUPBSYYNJSHSQC-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 308.38, ALogP 1.88, HBA 7, HBD 2, PSA 88.74, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: VDKFCCZUCXYILI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 229.26, ALogP 0.36, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: YYDQGTWJPADAKS-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.61, ALogP 4.52, HBA 5, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): CCNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: DTSIQMOWZJDAHH-SXGWCWSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.3, ALogP 0.71, HBA 7, HBD 2, PSA 88.74, QED 0.61
Compound (SMILES): O=C(O)CCCCCCCn1cnc2c1NC=NCC2O
InChIKey: OVBKFFMCCMPMHV-UHFFFAOYSA-N
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 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: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
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: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 250.35, ALogP 2.34, HBA 5, HBD 2, PSA 62.44, QED 0.76
Compound (SMILES): CN(C)C/C=C(/c1ccc(N(C)C)cc1)c1ccccn1
InChIKey: BSQPGLNGAOVHCG-ATVHPVEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.4, ALogP 3.14, HBA 3, HBD 0, PSA 19.37, QED 0.84
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.53, ALogP 4.63, HBA 7, HBD 2, PSA 99.14, QED 0.51
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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: 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 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: 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 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), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled CCK-8 sulfate binding to Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
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: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor in stably transfected CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.41, ALogP -0.33, HBA 10, HBD 5, PSA 168.64, QED 0.35
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: Antagonistic activity against (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor)
Measurement: Kd = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CNC/C=C(\c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: ZJOZYSDUPAKSCW-AWNIVKPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.2, ALogP 4.04, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)c1cccc(Br)c1
InChIKey: QEPFKFBHKXYQLU-UHFFFAOYSA-N
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 421.3, ALogP 3.17, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: KIAHUXDVSURYKM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 277.3, ALogP 2.19, HBA 3, HBD 2, PSA 83.47, QED 0.9
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 532.64, ALogP 5.32, HBA 7, HBD 3, PSA 110.14, QED 0.34
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.64, ALogP 5.44, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): O=C(O)C1(CCCCn2cnc3c2NC=NCC3O)Cc2ccccc2C1
InChIKey: OKELXQCITSLUFC-UHFFFAOYSA-N
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 368.44, ALogP 2.41, HBA 6, HBD 3, PSA 99.74, QED 0.68
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccc(Cl)cc1
InChIKey: OMOZKOPPDRRUQY-UHFFFAOYSA-N
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 390.87, ALogP 3.14, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2c1=O
InChIKey: QOQGMXBUBIXOLQ-RMKNXTFCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 354.37, ALogP 1.68, HBA 6, HBD 2, PSA 109.84, QED 0.53
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(c1ccccc1)c1ccccc1
InChIKey: SIEPWUZFTVTLIO-UHFFFAOYSA-N
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 418.5, ALogP 3.61, HBA 6, HBD 3, PSA 99.74, QED 0.49
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.58, ALogP 3.51, HBA 8, HBD 4, PSA 130.37, QED 0.33
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 TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.31, ALogP -1.42, HBA 8, HBD 1, PSA 144.35, QED 0.36
Compound (SMILES): NC(CCc1ccccc1)[PH](=O)O
InChIKey: BFYOJKDRJIERJF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
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), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled CCK-8 sulfate binding to Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled CCK-8 sulfate binding to Cholecystokinin type B receptor in guinea pig brain membranes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Binding affinity to full length Staphylococcus aureus GyrB by STD-NMR spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
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-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic activity against (-)-phenylephrine-induced contraction of rat spleen (Alpha-1B adrenergic receptor )
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 366.46, ALogP 4.3, HBA 4, HBD 1, PSA 86.19, QED 0.87
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BSEAIIVNBLDSER-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): NC(Cc1ccccc1)[PH](=O)O
InChIKey: APQRSTHZZSRXIS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
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: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 mer as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CCOC(=O)CCCCCn1cnc2c1NC=NCC2O
InChIKey: LWIHIYZUQUSJJA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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 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 = 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory constant against rat brain acetylcholinesterase at pH 7.0
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 80139 nM (pChEMBL 4.099999904632568)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): O=C1N(Cc2ccccc2)C[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: GPADBRIUIALHNW-DNQXCXABSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibitory activity against HIV-protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.5, ALogP 4.1, HBA 2, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): CC(C)(CCCCn1cnc2c1NC=NCC2O)C(=O)O
InChIKey: ADRDXOHKVRDVRY-UHFFFAOYSA-N
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 294.36, ALogP 1.65, HBA 6, HBD 3, PSA 99.74, QED 0.69
Compound (SMILES): CN(C)C/C=C(/c1ccccc1)c1cccnc1
InChIKey: JQUWEEDFHZIBHG-YBEGLDIGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 238.33, ALogP 3.07, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1cccc(C(F)(F)F)c1
InChIKey: LCPFOKSQZRDCHH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled gastrin binding to gastrin/cholecystokinin type B receptor
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 433.43, ALogP 5.67, HBA 3, HBD 1, PSA 50.68, QED 0.4
Compound (SMILES): CN(C)C/C=C(/c1ccc(C(F)(F)F)cc1)c1cccnc1
InChIKey: RGISLWRXQDWWCG-SXGWCWSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.33, ALogP 4.09, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: APFKCRTWNKCURW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested for the binding affinity against trypsin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: KMIKBHPGALQZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.78, ALogP 3.26, HBA 4, HBD 2, PSA 72.48, QED 0.84
Compound (SMILES): CNC/C=C(/c1ccc(F)cc1)c1cccnc1
InChIKey: YANMJSIUFVFKQR-NVNXTCNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.3, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CN(C)C/C=C(/c1ccc(F)cc1)c1cccnc1
InChIKey: LLTMMEINZMCSQF-SXGWCWSVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.32, ALogP 3.21, HBA 2, HBD 0, PSA 16.13, QED 0.83
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(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): C=C1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+]
InChIKey: SZGNAVIJDLEXJE-HNCPQSOCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.28, ALogP -0.96, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CCCCCCn1cnc2c1NC=NCC2O
InChIKey: STMONNTYIUSYFY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 236.32, ALogP 1.95, HBA 5, HBD 2, PSA 62.44, QED 0.77
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: FVCKHIMQQQZTQJ-LWNVUIRWSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 255.29, ALogP 0.65, HBA 4, HBD 1, PSA 74.68, QED 0.58
Compound (SMILES): COC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: ADOSAVRGGNULEE-SGEGLBQASA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.29, ALogP 0.23, HBA 5, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: YSVRMVCVENRWPF-KGENOOAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.51, ALogP 3.62, HBA 4, HBD 4, PSA 139.13, QED 0.26
Compound (SMILES): S=C(NCCc1ccccc1)Nc1nccs1
InChIKey: ANUSGJXVCFPWMQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.39, ALogP 2.67, HBA 3, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(S)n(c23)C(Cl)[C@@H]1C
InChIKey: AHYLGVOGORGWEJ-VPHXOMNUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 321.88, ALogP 4.23, HBA 4, HBD 1, PSA 21.06, QED 0.51
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: SGDDWGHVEWPBQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.19, ALogP 2.25, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc4cc(C(=O)O)ccc4c3)nc2c1=O
InChIKey: GIIWTMHUFYCNCW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.36, ALogP 2.34, HBA 5, HBD 3, PSA 120.84, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1
InChIKey: ACCCXSZCOGNLFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 228.21, ALogP 0.61, HBA 3, HBD 3, PSA 94.4, QED 0.57
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2c1=O.[K+]
InChIKey: CJOWSBOERSTJAR-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)c1cccc(Br)c1
InChIKey: JKIUINOMGZZBEO-UHFFFAOYSA-N
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 449.35, ALogP 3.65, HBA 7, HBD 2, PSA 88.74, QED 0.47
Compound (SMILES): CCCCn1cnc2c1NC=NCC2O
InChIKey: LEIRTXFZIOCKDF-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 208.26, ALogP 1.17, HBA 5, HBD 2, PSA 62.44, QED 0.78
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](N)Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NTSBFTNRWQVBCA-IVGDYKFASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 795.94, ALogP 1.13, HBA 9, HBD 10, PSA 290.59, QED 0.06
Compound (SMILES): CCC(=O)C1C(c2ccc(CC)c3ccccc23)CC2CCC1N2C
InChIKey: BFBVDOLDGWMJFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(CC)ccc3c2)CC2CCC1N2C
InChIKey: QOVJLYZOGHRTLX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C=C=C1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+]
InChIKey: XHWFKTKCFOLRJG-RFVHGSKJSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.29, ALogP -0.8, HBA 6, HBD 1, PSA 118.05, QED 0.31
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1cccc(C(=N)N)c1
InChIKey: YMECJEKTWCOEOU-FYJGNVAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Factor IIa (serine protease) was determined
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.96, ALogP 4.28, HBA 4, HBD 4, PSA 139.13, QED 0.23
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: AEZXXIFNQPEZCP-AHSLQULLSA-L
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.29, ALogP -1.5, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): Cc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: FJOBRMRZIMEZQZ-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 354.43, ALogP 3.17, HBA 5, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CN(N=O)C(=N)N[N+](=O)[O-]
InChIKey: VZUNGTLZRAYYDE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 147.09, ALogP -0.68, HBA 5, HBD 2, PSA 111.69, QED 0.18
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
InChIKey: OLNNUDMXMOFMLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 293.41, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)N)c1
InChIKey: ZABMZZGTXQGHII-FYJGNVAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Factor IIa (serine protease) was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.5, ALogP 3.76, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(CC)c(=O)[nH]c1=O
InChIKey: CJUYXNGOWAETEX-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.39, ALogP 2.24, HBA 5, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2c1=O
InChIKey: VSVVXIKFQPMIDY-VMPITWQZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 340.34, ALogP 1.59, HBA 5, HBD 3, PSA 120.84, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2n(CCC)c1=O.[K+]
InChIKey: SWTMHNGSYKBYJL-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(=N)N)c1
InChIKey: ZYEGYALIAWTIJE-FYJGNVAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Factor IIa (serine protease) was determined
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.41, ALogP 4.39, HBA 4, HBD 4, PSA 139.13, QED 0.21
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(C(=O)O)cc3)nc2c1=O
InChIKey: LMILITTYMRTXLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CCPA binding against human Adenosine A1 receptor
Measurement: Ki = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 328.33, ALogP 1.58, HBA 5, HBD 3, PSA 120.84, QED 0.66