lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C/c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: OCRXUQYDFYVVMJ-SQFISAMPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 434.52, ALogP 3.33, HBA 4, HBD 4, PSA 139.13, QED 0.27
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): O=C1[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIKey: OTORCCAXHMWROC-FIRIVFDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.63, ALogP 6.31, HBA 2, HBD 0, PSA 40.62, QED 0.28
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: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 386.5, ALogP 4.1, HBA 2, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)C(O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: IYJOVSRJSPFVIV-LOYHVIPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 508.62, ALogP 5.12, HBA 4, HBD 3, PSA 84.24, QED 0.31
Compound (SMILES): CC(C)(CCCCn1cnc2c1NC=NCC2O)C(=O)O
InChIKey: ADRDXOHKVRDVRY-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 = 8200 nM (pChEMBL 5.090000152587891)
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: 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 4.570000171661377)
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), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.43, ALogP 5.67, HBA 3, HBD 1, PSA 50.68, QED 0.4
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: OYJPMZYYSNIOEL-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.52, ALogP 5.44, HBA 4, HBD 1, PSA 59.91, QED 0.4
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIKey: MUXHEFBAOKARLM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.54, ALogP 4.35, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): COc1cc([C@@H]2CC[C@H](OCCCc3cccnc3)O2)cc(OC)c1OC
InChIKey: YHPMSNPULLVNAA-FXAWDEMLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 373.45, ALogP 3.93, HBA 6, HBD 0, PSA 59.04, QED 0.62
Compound (SMILES): CN(C)C/C=C(/c1ccc(C(F)(F)F)cc1)c1cccnc1
InChIKey: RGISLWRXQDWWCG-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.33, ALogP 4.09, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): NC(=O)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: PISUONOGDJBKDU-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 612.68, ALogP 4.57, HBA 4, HBD 3, PSA 129.96, QED 0.23
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccc(F)c(F)c3)[C@H](O)[C@H]2CCc2ccc(F)c(F)c2)c1
InChIKey: CMBKNLUUKVNRNH-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 648.66, ALogP 4.85, HBA 4, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccc(F)cc3)[C@H](O)[C@H]2CCc2ccc(F)cc2)c1
InChIKey: HHKWKXOCHWLVQU-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 612.68, ALogP 4.57, HBA 4, HBD 3, PSA 129.96, QED 0.23
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: KYTKGYRYFOOIRX-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 576.7, ALogP 4.3, HBA 4, HBD 3, PSA 129.96, QED 0.25
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)c(OC)c1
InChIKey: OHQJRDLIUXRKMC-VQHVLOKHSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.49, ALogP 5.35, HBA 6, HBD 0, PSA 53.99, QED 0.37
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1c(OC)cccc1OC
InChIKey: QXKVGMZWPVOYMK-PKNBQFBNSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.47, ALogP 5.34, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CC1c2cc(O)c(O)cc2CCN1C
InChIKey: RKMGOUZXGHZLBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 193.25, ALogP 1.65, HBA 3, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1OCCn1cnc2c1NC=NCC2O
InChIKey: JQEOPWAIJSYWPB-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.34, ALogP 1.24, HBA 8, HBD 2, PSA 97.97, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)ccc1C
InChIKey: WSHDFHIQQMIDDD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 342.4, ALogP 2.1, HBA 7, HBD 2, PSA 88.74, QED 0.81
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: PCOMAGRTKGTDAD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney Aminopeptidase N
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.35, ALogP 2.73, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): NCCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: IPSKTULHAWOUBS-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): CC(C)/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: PNNUMQUWMAWCKK-JCMHNJIXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 462.58, ALogP 3.96, HBA 4, HBD 4, PSA 139.13, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: APFKCRTWNKCURW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the binding affinity against thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): N=C(N)c1cccc(/C=C/C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: JKDFPVVULZXZIM-MDWZMJQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor Xa (serine protease) was determined
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.49, ALogP 2.94, HBA 4, HBD 4, PSA 139.13, QED 0.28
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: HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 256.32, ALogP 3.21, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccn1)C(=O)O
InChIKey: OFTFPRZGFGOHPP-YTCPBCGMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 604.75, ALogP 3.74, HBA 5, HBD 4, PSA 147.73, QED 0.25
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), Homo sapiens
UniProt: P25101
Assay: Inhibition of human ETA receptor
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 2491.95
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(OC)cc34)nc3ccccc3c2=O)c1
InChIKey: ZVGFIZPLIQZVHM-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 425.49, ALogP 4.67, HBA 5, HBD 1, PSA 69.14, QED 0.43
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(C)cc34)nc3ccccc3c2=O)c1
InChIKey: WJTULEFMMDFPLV-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.49, ALogP 4.97, HBA 4, HBD 1, PSA 59.91, QED 0.45
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1ccc2c(c1)OCO2
InChIKey: RNNFVPVAASPLLW-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.45, ALogP 4.38, HBA 5, HBD 1, PSA 69.14, QED 0.48
Compound (SMILES): COc1ccc(C2CCC(OCc3ccc(Cn4c(C)nc5ccccc54)cc3)O2)cc1OC
InChIKey: MVRRGYZBJXBPFE-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.56, ALogP 5.8, HBA 6, HBD 0, PSA 54.74, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccn1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(=O)N1CCCCCC1)CC(C)C
InChIKey: UTARCIHZBFMSJG-SDDUWZMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 616.81, ALogP 3.86, HBA 5, HBD 3, PSA 127.5, QED 0.27
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)N(C)CC(=O)[O-].[Na+]
InChIKey: XZNLQVSHGKVWOS-RJEYSMAJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 675.83, ALogP 3.2, HBA 6, HBD 4, PSA 168.04, QED 0.2
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: RPCZXFGZZGTKIV-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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 356.2, ALogP 2.95, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): COc1ccc(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: WBGOWDBYMVBLRG-PKNBQFBNSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.55, ALogP 6.5, HBA 6, HBD 0, PSA 53.99, QED 0.22
Compound (SMILES): COC(=O)c1ccccc1CCCn1cnc2c1NC=NCC2O
InChIKey: IFIJCEVSKXEKOU-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): COC(=O)c1ccccc1SCCn1cnc2c1NC=NCC2O
InChIKey: QKQVSFVWPDVKQT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.41, ALogP 1.95, HBA 8, HBD 2, PSA 88.74, QED 0.64
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.28, ALogP -0.96, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SKMGKCYNGDWRTO-RVLLKYMJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.53, ALogP 2.99, HBA 3, HBD 2, PSA 86.64, QED 0.55
Compound (SMILES): N#Cc1cccc(CN2C(=O)N3C(Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KOIYMMLMGFDEHH-KJGTZIPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.52, ALogP 3.76, HBA 3, HBD 1, PSA 67.34, QED 0.61
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H]2C(Cc3ccccc3)N12
InChIKey: CZJFCXLGTZJTQR-CRSYLMAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.51, ALogP 3.89, HBA 2, HBD 1, PSA 43.55, QED 0.64
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@H]2C(Cc3ccccc3)N12
InChIKey: LNIIOXVPGQGMIO-OVPXZRGXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 308.38, ALogP 1.98, HBA 2, HBD 2, PSA 52.34, QED 0.85
Compound (SMILES): O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: FJDKMRVTSRTHNT-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 416.52, ALogP 3.89, HBA 3, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(C)C)NC(=O)Cc1ccccc1Cl)C(=O)O
InChIKey: PJBMRKAUUFKCDS-FCEKVYKBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 597.16, ALogP 4.58, HBA 4, HBD 4, PSA 131.6, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].[Na+]
InChIKey: PWHVRNFYANGGKU-ZPGNRESYSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 751.93, ALogP 4.47, HBA 6, HBD 5, PSA 176.83, QED 0.11
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: XAEAUZAGDOXYIE-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 233.22, ALogP 0.19, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CCCCCCn1cnc2c1NC=NCC2O
InChIKey: STMONNTYIUSYFY-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.32, ALogP 1.95, HBA 5, HBD 2, PSA 62.44, QED 0.77
Compound (SMILES): Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: LBEKHODQOXWEKA-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 306.34, ALogP 1.55, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: RZEAXDAPFVNKTH-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.35, ALogP 1.98, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC#C)[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: GVYMVJJKRNNURW-XCZPVHLTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 675.67, ALogP 2.47, HBA 9, HBD 5, PSA 210.56, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccs1)C(=O)O
InChIKey: SWDUGMNJOSBACZ-IPOJDTDDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1008.22
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: MHLVDKMRDDJFBG-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.67, ALogP 5.84, HBA 4, HBD 1, PSA 91.36, QED 0.29
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: SREQXWNZQCXRIR-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 638.77, ALogP 5.85, HBA 5, HBD 4, PSA 121.37, QED 0.15
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)ccc2OC)cc1
InChIKey: PIRNZAVHFFQNHP-UKTHLTGXSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.5, ALogP 6.48, HBA 4, HBD 0, PSA 35.53, QED 0.27
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)cc(-c2ccccc2)c1
InChIKey: AUMSVJINXCIBFH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 404.47, ALogP 3.46, HBA 7, HBD 2, PSA 88.74, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(CC)cc(CCn2cnc3c2NC=NCC3O)c1
InChIKey: KQKHATZTPALWEH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.43, ALogP 2.35, HBA 7, HBD 2, PSA 88.74, QED 0.78
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccco2)c1
InChIKey: VBTBTVHTGYPSBX-CJLVFECKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 486.55, ALogP 3.95, HBA 5, HBD 4, PSA 152.27, QED 0.18
Compound (SMILES): N=C(N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)Cn2ncnn2)c1
InChIKey: BZKXBJXYNJLPTQ-UYRXBGFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.56, ALogP 1.99, HBA 8, HBD 4, PSA 182.73, QED 0.16
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
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 (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 271.29, ALogP 0.23, HBA 5, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): Cc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(N)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)cc12
InChIKey: JSYUNEPXLBQPTN-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 559.71, ALogP 5.86, HBA 4, HBD 3, PSA 98.48, QED 0.2
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: YSVRMVCVENRWPF-KGENOOAVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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 wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.19, ALogP 2.25, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): COc1ccc(C2CCC(OCCCn3c(C)nc4cnccc43)O2)cc1Cl
InChIKey: DZJWQOQLLYRSPY-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.89, ALogP 4.69, HBA 6, HBD 0, PSA 58.4, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc4cc(C(=O)O)ccc4c3)nc2c1=O
InChIKey: GIIWTMHUFYCNCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at A1 adenosine receptor in rat brain cortical membrane using [3H]- N6-R-phenylisopropyladenosine (R-PIA)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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: 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 = 9700 nM (pChEMBL 5.010000228881836)
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: 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 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 208.26, ALogP 1.17, HBA 5, HBD 2, PSA 62.44, QED 0.78
Compound (SMILES): CCCn1cnc2c1NC=NCC2O
InChIKey: JHCOBYPCQCXRNY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 194.24, ALogP 0.78, HBA 5, HBD 2, PSA 62.44, QED 0.73
Compound (SMILES): CCn1cnc2c1NC=NCC2O
InChIKey: RJFJJQASHHXPGH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 180.21, ALogP 0.39, HBA 5, HBD 2, PSA 62.44, QED 0.66
Compound (SMILES): COc1cc(C2CCC(OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC
InChIKey: VMYSWDNNDBESMT-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.5, ALogP 4.05, HBA 8, HBD 0, PSA 76.86, QED 0.48
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-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 795.94, ALogP 1.13, HBA 9, HBD 10, PSA 290.59, QED 0.06
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1cccc(Cl)c1
InChIKey: QEIOFFTWROGOHN-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.88, ALogP 5.31, HBA 3, HBD 1, PSA 50.68, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)cc1
InChIKey: AYMMUKKANAJWLE-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.44, ALogP 5.33, HBA 4, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): CCC(=O)C1C(c2ccc(CC)c3ccccc23)CC2CCC1N2C
InChIKey: BFBVDOLDGWMJFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COC(=O)c1ccc(OC)c(CCn2cnc3c2NC=NCC3O)c1
InChIKey: GARRQDACTXQNRE-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 344.37, ALogP 1.41, HBA 8, HBD 2, PSA 97.97, QED 0.8
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.96, ALogP 4.28, HBA 4, HBD 4, PSA 139.13, QED 0.23
Compound (SMILES): CC(C)C/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: GCWNBAKJDUQSQV-PGMHBOJBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.6, ALogP 4.35, HBA 4, HBD 4, PSA 139.13, QED 0.22
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: LBQQXOLUDHGVFS-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 578.67, ALogP 5.49, HBA 4, HBD 3, PSA 118.38, QED 0.22
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: ZCQKFPOPDUPHBO-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 550.7, ALogP 5.08, HBA 4, HBD 3, PSA 84.24, QED 0.24
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: PRIFHIRAJRKFRJ-KUFDTJSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 574.72, ALogP 6.5, HBA 4, HBD 1, PSA 77.92, QED 0.21
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 (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 345.29, ALogP -1.5, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): Cc1nc2cnccc2n1CCCOC1CCC(c2ccc(Cl)c(Cl)c2)O1
InChIKey: MOKMUEQGGPEMDJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.31, ALogP 5.33, HBA 5, HBD 0, PSA 49.17, QED 0.52
Compound (SMILES): Cc1nc2cnccc2n1CCCOC1CCC(c2ccc(Br)cc2)O1
InChIKey: SPYYTKNLIQGHIL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 416.32, ALogP 4.79, HBA 5, HBD 0, PSA 49.17, QED 0.54
Compound (SMILES): Cc1nc2cnccc2n1CCCOC1CCC(c2ccc(F)cc2)O1
InChIKey: DPLGULRGBPMLCH-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.41, ALogP 4.16, HBA 5, HBD 0, PSA 49.17, QED 0.62
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: JWLMKMJLXHQYJN-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 368.46, ALogP 3.42, HBA 5, HBD 1, PSA 64.09, QED 0.65
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: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.43, ALogP 3.17, HBA 5, HBD 1, PSA 64.09, QED 0.69
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)ccc2n1
InChIKey: ORFLDLUTSPFRNW-GOTSBHOMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.6, ALogP 2.16, HBA 9, HBD 5, PSA 210.56, QED 0.18
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCCC2C(=O)O)cc1
InChIKey: AACSFCJARKSGGX-SKCDSABHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.61, ALogP 2.32, HBA 8, HBD 4, PSA 173.26, QED 0.25
Compound (SMILES): CN(N=O)C(=N)N[N+](=O)[O-]
InChIKey: VZUNGTLZRAYYDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 147.09, ALogP -0.68, HBA 5, HBD 2, PSA 111.69, QED 0.18
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1cccc(F)c1
InChIKey: ABTBCXDBGULBKM-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.43, ALogP 4.79, HBA 3, HBD 1, PSA 50.68, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1cccc(Br)c1
InChIKey: UNMPPPGEZMOFAY-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.33, ALogP 5.41, HBA 3, HBD 1, PSA 50.68, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(Br)cc(CCn2cnc3c2NC=NCC3O)c1
InChIKey: OWJOJVWEMKSJLX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 407.27, ALogP 2.55, HBA 7, HBD 2, PSA 88.74, QED 0.74
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
InChIKey: OLNNUDMXMOFMLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 293.41, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): O=C(NCCCN1CCOCC1)C(c1ccccc1)c1ccccc1
InChIKey: ZUTYZCNYTDXKPB-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.45, ALogP 2.66, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)N)c1
InChIKey: ZABMZZGTXQGHII-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.5, ALogP 3.76, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): CC1CCC(C)N1CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: QTFOYIFTXHRBDC-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.51, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): N#Cc1cc(CN2C(=O)N(Cc3ccc(F)c(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: VDCHURQWRJSKTK-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 576.65, ALogP 6.12, HBA 4, HBD 1, PSA 91.36, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H]([C@@H](Br)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: YZNMWSWYDOVEJX-YLWZKEKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 629.6, ALogP 5.46, HBA 4, HBD 3, PSA 84.24, QED 0.19
Compound (SMILES): N/C(=N\O)c1cccc(CN2C(=O)N(CC3CC3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GCTCWKNGECMMNZ-MPFGFTFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 512.65, ALogP 4.4, HBA 4, HBD 3, PSA 102.39, QED 0.16
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: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61