lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1
InChIKey: WLXOQOCKAPACAU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.38, ALogP 4.39, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): CCOCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: HVBUELUOUQXXRH-JHOUSYSJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 699.83, ALogP 4.33, HBA 8, HBD 3, PSA 163.7, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: XBKVYIJFYBIMJN-JHOUSYSJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 683.83, ALogP 5.1, HBA 7, HBD 3, PSA 154.47, QED 0.15
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)C(C)C)c1
InChIKey: CIMUQXQFDACEAW-AJQTZOPKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 669.8, ALogP 4.7, HBA 7, HBD 3, PSA 154.47, QED 0.17
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey: HUCJFAOMUPXHDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): Cc1ccc(CC2=NCCN2)c(C)c1O
InChIKey: WWYUBWHZLAVZDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.27, ALogP 1.55, HBA 3, HBD 2, PSA 44.62, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)C
InChIKey: IFLIQLQVUMXNFU-IXCJQBJRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for the binding affinity against Endothelin A receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): COC(=O)C1C(OC(=O)Nc2cccc(N=C=S)c2)C[C@H]2CCC1N2C
InChIKey: LPOMDZXSJNUSGX-JYLOXXHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of [3H]cocaine binding to rat striatal P2 membranes
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.45, ALogP 2.99, HBA 7, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): Nc1nc2ccccc2n2cnnc12
InChIKey: JQHGLMJLABTXOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 185.19, ALogP 0.86, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COC(=O)C1C(OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CCC1N2C
InChIKey: ATORMUMQHOYICG-AUXXQLBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of [3H]cocaine binding to rat striatal P2 membranes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.39, ALogP 3.2, HBA 6, HBD 1, PSA 116.63, QED 0.38
Compound (SMILES): Cc1cnc2c(Br)c(NC3=NCCN3)ccc2n1
InChIKey: ICROYPJYNVAMQF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 306.17, ALogP 2.07, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): O=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: SYELRJXTXFXGKK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 382.46, ALogP 4.59, HBA 3, HBD 1, PSA 45.47, QED 0.56
Compound (SMILES): CCC/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: NCIJRDQFAQQVHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.4, ALogP 2.41, HBA 2, HBD 3, PSA 53.07, QED 0.29
Compound (SMILES): CC/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: QOODRBUSKHNWEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cn1c(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2n(C)c1=O
InChIKey: JWNVZIAQJYESBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 306.32, ALogP 1.78, HBA 5, HBD 1, PSA 72.68, QED 0.58
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: IJTZAYDMPFOINP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 574.74, ALogP 6.05, HBA 6, HBD 0, PSA 76.15, QED 0.33
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
InChIKey: MTKHCEFATKQYMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23390 as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.89, ALogP 3.95, HBA 7, HBD 1, PSA 74.24, QED 0.52
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCOP(=O)(O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: NXNRJUFNJWZPSV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.42, ALogP 4.05, HBA 6, HBD 6, PSA 195.79, QED 0.07
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: JDRPMRPADWJASG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.51, ALogP 3.61, HBA 7, HBD 2, PSA 156.15, QED 0.43
Compound (SMILES): CCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: NGYXUFGFNZSXBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.43, ALogP 4.54, HBA 7, HBD 3, PSA 109.36, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n(COC)c2)n(COC)c1
InChIKey: QVSHBSMUJLKADQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 16618 nM (pChEMBL 4.78000020980835)
Descriptors: MW 781.82, ALogP 3.69, HBA 14, HBD 4, PSA 206.27, QED 0.09
Compound (SMILES): CCc1nnc2c(N(CC)CC)nc3cc(Cl)c(Cl)cc3n12
InChIKey: OVGXRVCCGHVHKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 338.24, ALogP 3.99, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): CCc1nnc2c(N(CC)CC)nc3ccc(Cl)cc3n12
InChIKey: ARSLYVWGUXVWSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.8, ALogP 3.34, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): CCC/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: VDTPYXCCDUYBBO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 240.38, ALogP 2.02, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIKey: KJLBRKXUPMESKQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.45, ALogP 4.73, HBA 3, HBD 1, PSA 45.47, QED 0.54
Compound (SMILES): CN1C(=O)C(N)N=C(c2ccccc2F)c2ccccc21
InChIKey: GZSFYCPFMDJOMF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 283.31, ALogP 1.92, HBA 3, HBD 1, PSA 58.69, QED 0.87
Compound (SMILES): NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: FQXITSRDSRFOLM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.28, ALogP 1.9, HBA 3, HBD 2, PSA 67.48, QED 0.83
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)Cc3ccccc3)CC2)CC1
InChIKey: YGBFXINLTZYAPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.74, ALogP 5.49, HBA 5, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccccc1
InChIKey: PMILGTMYQZBIKM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.39, ALogP 3.37, HBA 3, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)C3CC3)CC2)CC1
InChIKey: HENUVGOJALLNNX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 68.08 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.68, ALogP 4.65, HBA 5, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QLVKKYGVIQGKCF-NWRWCYCKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1692
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: MAMOBOJNXYJCKT-ZSUNJJMTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1817.9
Compound (SMILES): CCS(=O)(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: LGRQZNNALZAMDJ-IOWSJCHKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 655.78, ALogP 4.32, HBA 7, HBD 3, PSA 154.47, QED 0.18
Compound (SMILES): O=C1CC(CN2CCC(O)(c3ccccc3)CC2)Cc2ccccc21
InChIKey: QXPWDQWINFEIAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its affinity (pKi) to inhibit [3H]spiperone binding to the dopamine receptor D2
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 335.45, ALogP 3.42, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(C)(=O)=O)cc32)CC1
InChIKey: LUZGPEPGAGXEQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested in vitro for its binding affinity towards human Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.46, ALogP 2.46, HBA 7, HBD 0, PSA 71.44, QED 0.74
Compound (SMILES): O=C(c1ccc(O)c(Cl)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: OZJBQBSQGZHHNA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.91, ALogP 4.95, HBA 4, HBD 2, PSA 65.7, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)ccc1O
InChIKey: SPODNTXMIFLQLS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.49, ALogP 4.61, HBA 4, HBD 2, PSA 65.7, QED 0.52
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: VNWYCSZZOWCQRV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity towards factor VIIa/TF was determined
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.42, ALogP 3.58, HBA 7, HBD 5, PSA 183.49, QED 0.12
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OCCC(C)C
InChIKey: APYKEPODUSPZGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.4, ALogP 4.01, HBA 7, HBD 3, PSA 109.36, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2N)N=C(c2ccccc2)c2ccccc21
InChIKey: DBUXURPFXJQWFU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.88, ALogP 3.49, HBA 4, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2c(C)cc3ccccc32)CCCCC1
InChIKey: VCDSLHCXSZNLDF-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 710.77, ALogP 2.06, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): C/N=C(\S)NCCCc1c[nH]cn1
InChIKey: RGIDMSNTKAZSFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 198.29, ALogP 0.85, HBA 2, HBD 3, PSA 53.07, QED 0.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: DTIUHIDPXKIHMG-MNTGUQQXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Compound was tested for the inhibition of mSSTR2b
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1000.19
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIKey: KBYIOWQONLGJJU-ICBMVRCQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 694.85, ALogP 5.77, HBA 7, HBD 2, PSA 138.68, QED 0.15
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccno3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)Cc2ccccc2)c1
InChIKey: XRUKXLWYVUMZLF-MPQUPPDSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 717.85, ALogP 5.5, HBA 7, HBD 3, PSA 154.47, QED 0.14
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccon3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: ZHGGJHSZAGTHLS-XZWHSSHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 564.64, ALogP 4.94, HBA 5, HBD 3, PSA 128.53, QED 0.22
Compound (SMILES): Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3cccs3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIKey: CFTTVXIBXXPWEU-XZWHSSHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 579.72, ALogP 6.01, HBA 4, HBD 3, PSA 102.5, QED 0.19
Compound (SMILES): Cn1c(=O)c2cc3ncn(C)c3cc2n(C)c1=O
InChIKey: RTWUCJDOXSIXQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 244.25, ALogP 0.12, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cc3[nH]cnc3cc21
InChIKey: UFDTXFVAJKRUSP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.31, ALogP 1.23, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c3nc[nH]c3ccc21
InChIKey: CZNRUBLTAIIGCO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.31, ALogP 1.23, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): CCn1c(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2n(CC)c1=O
InChIKey: XXAPUMDAHIDJNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): Cn1c(=O)c2cc3nc[nH]c3cc2n(C)c1=O
InChIKey: DGDXWJSONJENNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(Cl)cc1
InChIKey: HEQSEDTWLQNFTP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.84, ALogP 3.89, HBA 3, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1
InChIKey: JQPHWWSHVFGYHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 512.67, ALogP 4.87, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FGWACVODRFNWJZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)O
InChIKey: WETZUHODUGXVKY-PYLWXJQRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 598.72, ALogP 2.75, HBA 8, HBD 3, PSA 158.91, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc3C2)CC1
InChIKey: UMEYBQLIJXNFOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.46, ALogP 3.26, HBA 4, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1N2
InChIKey: NXWRIBLQJIVCRL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from rat corpus striatum
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
InChIKey: JFVJCLYJXOVMSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 365.45, ALogP 4.17, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): NC(Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H[AMPA from rat recombinant GluA1o expressed in sS9 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 206.59, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): Nc1nc2cc(Cl)ccc2n2cnnc12
InChIKey: PIRTYCJNDFCVHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.63, ALogP 1.51, HBA 5, HBD 1, PSA 69.1, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: BATDWBFOHSRWLI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.91, ALogP 4.95, HBA 4, HBD 2, PSA 65.7, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(-c5nn[nH]n5)c4)c3O)cc2c1
InChIKey: GJUFBXBZNFDMPS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.46, ALogP 3.3, HBA 6, HBD 6, PSA 177.65, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: FHUITTGJROXOFT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.45, ALogP 4.42, HBA 5, HBD 5, PSA 166.33, QED 0.12
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2ccccc2Cl)N=C(c2ccccc2F)c2ccccc21
InChIKey: ZECBJKKPSULHJR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.92, ALogP 3.98, HBA 5, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)CC[C@@H]1N1CCCC1
InChIKey: PXDHKHOBECBLPH-ROUUACIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.32, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(O)ccc2[nH]1
InChIKey: LKNVCDRXNOTZEB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 428.42, ALogP 3.56, HBA 4, HBD 4, PSA 106.58, QED 0.4
Compound (SMILES): C/C(=N\NC(N)=O)c1ccccc1
InChIKey: CPXYGYOMIMOSCX-YRNVUSSQSA-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 177.21, ALogP 1.08, HBA 2, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: VQFBJGSUDSOXIC-VTWHXDHHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1496.82
Compound (SMILES): CNCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: PTJNPXJBFCLNIN-ADLBEIHHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1468.77
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VGYKXDYTMYGULH-VRMAIKPUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1454.74
Compound (SMILES): CCNc1nc2ccc(F)cc2n2cnnc12
InChIKey: NMEPWMIPMVMUJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 231.23, ALogP 1.85, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CCNc1nc2cc(F)ccc2n2cnnc12
InChIKey: KCIVMWQULBVJRF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 231.23, ALogP 1.85, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C1CCCCC1
InChIKey: QLRLGCLZQTWZOK-FDOABKJOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 636.81, ALogP 4.95, HBA 7, HBD 2, PSA 138.68, QED 0.27
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1
InChIKey: KBSRARKSRVWNEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from rat corpus striatum
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.38, ALogP 2.77, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CCCn1c(=O)c2cc3nc[nH]c3cc2n(CCC)c1=O
InChIKey: ABGATFKESODHNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 286.33, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIKey: ZVKZXXKLGAUUAV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.56, ALogP 4, HBA 5, HBD 1, PSA 79.61, QED 0.5
Compound (SMILES): NC(Cc1onc(O)c1Br)C(=O)O
InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA receptor, using radioligand [3H]- AMPA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 251.04, ALogP 0.1, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4cccc(N)c4)c3O)nc2c1
InChIKey: WLDWWFXJFODOTC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 377.84, ALogP 4.12, HBA 4, HBD 5, PSA 124.8, QED 0.21
Compound (SMILES): CCc1nnc2c(N[C@@H](C)Cc3ccccc3)nc3c(Cl)cccc3n12
InChIKey: HVNKRAZSKGXJER-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.87, ALogP 4.54, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): CCc1nnc2c(NC3CCCCC3)nc3ccc(Cl)cc3n12
InChIKey: ZZJSTJGARAFFRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.84, ALogP 4.24, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccc2c(c1)nc(N1CCCCC1)c1nncn12
InChIKey: UGQDVRSIYUFYON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.27, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-YFKPBYRVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHGJKFDEUSXYAA-JYLXWPQQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1123.37
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Br)ccc2[nH]1
InChIKey: GGWPNWVQJHDYOV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.32, ALogP 4.62, HBA 3, HBD 3, PSA 86.35, QED 0.39
Compound (SMILES): CCCc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: HVCKSMJQYHBENY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.48, ALogP 4.18, HBA 3, HBD 2, PSA 70.56, QED 0.68
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2
InChIKey: XAQOJSHIURWQDN-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu from guinea pig brain membranes using [3H]naloxone as radioligand
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.37, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCNc1nc2ccccc2n2cnnc12
InChIKey: WSZKZAMHPZUCTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 213.24, ALogP 1.71, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): CNc1nc2ccccc2n2cnnc12
InChIKey: OKMBFCGUSTURFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 199.22, ALogP 1.32, HBA 5, HBD 1, PSA 55.11, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 4777 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCc1nnc2c(N(CC)CC)nc3ccccc3n12
InChIKey: CCYLTMPHQCIOMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 269.35, ALogP 2.69, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): S=C(NCCc1c[nH]cn1)Nc1ccccc1
InChIKey: NNVUFANQSVXJJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.34, ALogP 1.94, HBA 2, HBD 3, PSA 52.74, QED 0.72
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSC[C@H](C(=O)O)NC1=O
InChIKey: UVIRGNNFCYBSOY-AVTGEJSLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Tested for inhibition of radioligand binding to cloned somatostatin receptor mSSTR2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 752.9, ALogP -0.95, HBA 10, HBD 10, PSA 270.86, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: LFOIRPWSTKRJFG-MNTGUQQXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Compound was tested for the inhibition of mSSTR2b
Measurement: IC50 = 13.13 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1001.18
Compound (SMILES): COc1ccc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIKey: VTMVQXBSLJXPIT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibitory binding of [3H]SCH-23390 to Dopamine receptor D1 in membranes from rat corpus striatum
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 322.41, ALogP 3.08, HBA 5, HBD 1, PSA 40.1, QED 0.88
Compound (SMILES): Cn1c(=O)c2cc3nc(-c4ccccc4)[nH]c3cc2n(C)c1=O
InChIKey: JIJXCRPNTPZZGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 1.78, HBA 5, HBD 1, PSA 72.68, QED 0.58
Compound (SMILES): Cn1c(=O)c2c3c(ccc2n(C)c1=O)ncn3C
InChIKey: LYXWIWDEZSPCDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 244.25, ALogP 0.12, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1
InChIKey: GTDWWRUAZKFJBC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.47, ALogP 4.29, HBA 4, HBD 2, PSA 82.77, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2c3nc[nH]c3ccc2n(CCCC)c1=O
InChIKey: VHDGDFPUYYPVSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 314.39, ALogP 2.64, HBA 5, HBD 1, PSA 72.68, QED 0.76
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: KEBXFLCCYVJERH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Antibacterial activity against Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase was determined
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.34, ALogP 3.07, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GLUWBSPUUGLXCW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 1.76, HBA 3, HBD 2, PSA 67.48, QED 0.81
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(N)c4)c3O)cc2c1
InChIKey: ITEIWWXXJGTIIN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.44, ALogP 3.7, HBA 4, HBD 6, PSA 149.21, QED 0.17
Compound (SMILES): CCc1nnc2c(Nc3ccccc3)nc3ccc(Cl)cc3n12
InChIKey: OMNBABPJNYVRKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.79, ALogP 4.24, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: VTGGNLFKRWMFCH-OUMTZYTPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 302.5, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CCc1nnc2c(NC3CCCC3)nc3ccc(Cl)cc3n12
InChIKey: QOLLQOIONFGQPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.81, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCc1nnc2c(NCCO)nc3ccccc3n12
InChIKey: DWVLNIHBFOUVIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.3, ALogP 1.24, HBA 6, HBD 2, PSA 75.34, QED 0.74
Compound (SMILES): CO[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIKey: BBWNGNWLDMFXAW-WJDGRSQVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 302.46, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)c1nncn12
InChIKey: NVIFIHUCMXMNBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.3, ALogP 0.69, HBA 6, HBD 1, PSA 58.35, QED 0.69
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cnnc23)CC1
InChIKey: UUBLPRADOSQTNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 1.03, HBA 6, HBD 0, PSA 49.56, QED 0.66
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1nncn12
InChIKey: HBNQJIWDGZBZKA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.28, ALogP 1.11, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3cc(F)c(F)cc3n12
InChIKey: ADWNEKQETWWCTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.31, ALogP 2.94, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3ccc(F)cc3n12
InChIKey: GOBGLRRKPKSIQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 273.31, ALogP 2.8, HBA 5, HBD 1, PSA 55.11, QED 0.8