lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)cc3)cnc12
InChIKey: WZEORQJKFFGZDN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc3c(N)ncnc3n2)cc1
InChIKey: XOYZJGXIHGTIRU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 1.68, HBA 6, HBD 1, PSA 86.81, QED 0.75
Compound (SMILES): CC(=O)NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: ABZHOKIUWQKMER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to Muscarinic acetylcholine receptor M2 of rat heart tissue membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.68, ALogP 3.8, HBA 6, HBD 2, PSA 97.88, QED 0.41
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(Cc4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: HTWLSEXOVXEWKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.69, ALogP 5.05, HBA 5, HBD 0, PSA 45.25, QED 0.45
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: IFHWJTOFROTZBD-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HGWPPPNZQIZVHJ-YFJNJSKQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.63, ALogP -0.2, HBA 6, HBD 6, PSA 189.8, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIKey: DAFCCKSWJXSKCS-HOIWYFOJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.74, ALogP 1.17, HBA 6, HBD 5, PSA 181.01, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)Nc1nccs1)[C@H](C)N(O)C=O
InChIKey: VPADZEAGMFRILI-ZNMIVQPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)C)[C@H](C)N(O)C=O
InChIKey: NCKDXXIBASBEEV-MJBXVCDLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.5, ALogP 2.12, HBA 6, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: UWHDYIJAXRNLQS-XQLPTFJDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
InChIKey: WEQCLTHHZZNFDV-ZNMIVQPWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: MEXZQMUWOXIPKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 565.68, ALogP 2.35, HBA 8, HBD 3, PSA 136.21, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: KKXXFAOJNXXFIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 551.65, ALogP 1.96, HBA 8, HBD 3, PSA 136.21, QED 0.45
Compound (SMILES): CC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: LTTBYTFVGSSGEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.6, ALogP 0.96, HBA 7, HBD 3, PSA 126.98, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(N)nc2C)c(C)c1
InChIKey: NJHVQEJXKUFUMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GVCHCLIZELWQCL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
InChIKey: CVMOEYXHQALNTG-SOLBZPMBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: XWOGNJMNMNHLLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 536.68, ALogP 4.01, HBA 7, HBD 2, PSA 107.11, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CC(C)CCCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: UFHFBHSKTSVCMN-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 316.41, ALogP 2.71, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: SSPKJOYJIAOUSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): Cc1cc(CC(C(=O)O)c2cn(CCCC(C)C)cn2)cnc1N
InChIKey: SCNVVBWMMXFKQU-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.43, ALogP 3.02, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WFKZHYAJLQEESN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 466.45, ALogP 1, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: RGDBGIBFYROBCD-YNEHKIRRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.44, ALogP 1.16, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(CCCCN)C(=O)O)c1
InChIKey: AOIWFDFLMKUPPW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.37, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.67
Compound (SMILES): Cc1cc(CC(C(=O)O)c2cn(CCC(C)C)cn2)cnc1N
InChIKey: OZYRJZYEHVFCDS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B (CPB)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.41, ALogP 2.63, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BPJFLYYIRYPSDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 641.77, ALogP 4.16, HBA 8, HBD 3, PSA 136.21, QED 0.28
Compound (SMILES): NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BMFWWGQJIXNFNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 513.6, ALogP 1.82, HBA 7, HBD 3, PSA 123.9, QED 0.44
Compound (SMILES): NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: URPRZVNWSJHUNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 451.53, ALogP 0.39, HBA 7, HBD 3, PSA 123.9, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c(C)c1
InChIKey: CXXAFOANWFBNRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.49, ALogP 4.98, HBA 5, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KSMSPMKPVAUQAX-UMPHLXDOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 598.7, ALogP 0.69, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NTOICOGZAADBIV-MTQWNXOMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 584.67, ALogP 0.3, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-SIBOWDGYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN3C2
InChIKey: LPLRRKNMWCCELB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.81, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QKAUOZDTEZWAOG-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.85, ALogP 4.16, HBA 5, HBD 4, PSA 120, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PTHCNAFMSNFAAH-DKLFHUDLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: NCFCVGUQIMTNNB-WGZBAJHCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for the biological activity and selectivity against NK-2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 922.17, ALogP -0.25, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: ZFMPRZDNGINSND-FVXJUOQQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for the biological activity and selectivity against NK-2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 908.14, ALogP -0.64, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CN1CCN(CC(=O)N2c3cc(CO)ccc3C(=O)Nc3cccnc32)CC1
InChIKey: YDADGOUJBVERAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.44, ALogP 1.05, HBA 6, HBD 2, PSA 89.01, QED 0.83
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1C2CC3CC1CN3C2
InChIKey: BOZRGVLESXHQJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 3335 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.85, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc[nH]1
InChIKey: GJJATVDARFZDOM-WDZFZDKYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.76, ALogP 3.83, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WDKADHXAXWKMLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 0.89, HBA 6, HBD 1, PSA 102.92, QED 0.8
Compound (SMILES): CC(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BRGCUQPQKZURGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.48, HBA 5, HBD 1, PSA 85.85, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1
InChIKey: BTAVBIPIYWDCNO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.56, ALogP 3.59, HBA 5, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)s2)CC1
InChIKey: LYKQJJQHRZAFLA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: SCJYSRHBQJDUEF-DVMWJLJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.55, ALogP -0.42, HBA 7, HBD 5, PSA 167.85, QED 0.36
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: ZTTSJHWCSXDEGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.64, ALogP 3.4, HBA 7, HBD 1, PSA 106.16, QED 0.34
Compound (SMILES): CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: SEJWECNFKLVVFC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Concentration inhibiting thymidylate synthase enzyme of Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.46, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FECMCOWJDSNXAS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): CCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: HQSRQKBSOOZLHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: In vitro binding affinity towards Monoamine Oxidase A in human
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2ccccc12
InChIKey: JUCCMEHWBGPJKS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 236.27, ALogP 2.51, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccccc1
InChIKey: YUTUVWVPLGSIDM-ICDDCOGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 was determined in guinea pig homogenate using [3H]U-69593 as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1C
InChIKey: LBLDMHBSVIVJPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for agonist activity against mu opioid receptor in guinea pig ileum
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: PVIMTNAWPMEBAK-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 345.37, ALogP 2.67, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: NLXGCQIEVZYDRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
InChIKey: ITEKLFIKJBIAEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to serotonin transporter (SERT) in rat forebrain tissue
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23
InChIKey: SPKXRRWGTBJOFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): COc1nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCC2
InChIKey: HMBISNTYKZVPJD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from CHO cells
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 420.47, ALogP 3.4, HBA 6, HBD 1, PSA 90.77, QED 0.6
Compound (SMILES): O=C1O/C(=C\c2ccc(Cl)cc2)c2ccccc21
InChIKey: OHRFHJYUEWVXBD-ZROIWOOFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.69, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: MIDBNMYTUQUADA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from CHO cells
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 394.43, ALogP 3.22, HBA 6, HBD 1, PSA 90.77, QED 0.63
Compound (SMILES): c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: IQRFNUMAKGJEQR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: FJENKDXEWRLENI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 384.43, ALogP 3.38, HBA 6, HBD 1, PSA 85.03, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: GYCWJRXLQZOBIM-JEFWXSHNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 751.88, ALogP 7.8, HBA 8, HBD 3, PSA 143.5, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SUFVPROIOBRYEK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CCC(/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-DGTMVHHHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-NRFANRHFSA-N
Target: Probable ATP-dependent RNA helicase DDX5 (SINGLE PROTEIN), Homo sapiens
UniProt: P17844
Assay: Binding affinity to human recombinant DDX5 assessed as dissociation constant
Measurement: Kd = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIKey: ULSNKDYWRFKLBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 2.68, HBA 10, HBD 1, PSA 118.52, QED 0.48
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-PRHLXUIMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MUSODYFDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MOEMAVDJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: YAYRUHPCXIPTID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 256.26, ALogP 0.47, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: WUDQVVRYXALCCP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.14, HBA 9, HBD 1, PSA 109.29, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: PMGPSJCSRZTJFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 4.53, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)c(O)c2)c2nc(-c3ccco3)nn12
InChIKey: LCNBVQXGZHCINL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 2.36, HBA 10, HBD 3, PSA 140.52, QED 0.39
Compound (SMILES): COc1nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCO2
InChIKey: OQVTWUJKWGKZHT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from CHO cells
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 422.44, ALogP 2.84, HBA 7, HBD 1, PSA 100, QED 0.59
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-ZSJGZSGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-DMFHDPHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: ALPXBFYOHXHXPE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.46, ALogP 3.94, HBA 9, HBD 1, PSA 109.29, QED 0.42
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: MSNSHZJXNNLNOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for its binding affinity towards human H3L receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 297.45, ALogP 3.87, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: DTVXNOVVMAMQNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: GRWARSULWXLZOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for its binding affinity towards human H3L receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-GTOHGHPOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vivo NK2 activity is characterized by the compound ability to inhibit guinea pig bronchoconstriction
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for binding affinity against 5-hydroxytryptamine 2C receptor using radioligand binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: UHEJJZNLPMHGJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-SWYRRKHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-JBBXVCRQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-JVCQONLDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro functional NK1 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CC(C)C(CNO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GBVOYECWDKSNKD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.39, ALogP 1.53, HBA 4, HBD 5, PSA 114.45, QED 0.47
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 3644.3 nM (pChEMBL 5.440000057220459)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibitory activity against radioligand [3H]-WN 35,428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIKey: LBLDMHBSVIVJPM-LZCXECNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 using 100 nM DAMGO
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)C3CCN(C)CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MMQQJJVJGAXMEE-AMOOHMQNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 781.65, ALogP 7.55, HBA 7, HBD 0, PSA 85.76, QED 0.15
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)O
InChIKey: IOUYKIZTAQGCMY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 275.26, ALogP -1.79, HBA 5, HBD 5, PSA 158.82, QED 0.21
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1
InChIKey: PXCSHWXWJPYMAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for its binding affinity towards human H3L receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 332.49, ALogP 4.73, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Ha-ras farnesylation in Ki-ras-transformed NIH3T3 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NCCC(=O)O
InChIKey: DURGCVAHHRWVSK-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 232.24, ALogP -0.65, HBA 4, HBD 4, PSA 115.73, QED 0.28
Compound (SMILES): CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: XVRWPBKYLFMIHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCCl)n(C)c1=O
InChIKey: KQPGPPWKOYOFAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.72, ALogP 0.45, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O
InChIKey: MORVOYPJRATMRS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.69, ALogP 0.06, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: RVZHXPNDDJEABB-PMCHYTPCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 661.76, ALogP 5.58, HBA 7, HBD 4, PSA 154.5, QED 0.23
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: HTBACUGZYGOBQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.37, ALogP 2.26, HBA 9, HBD 2, PSA 120.29, QED 0.5
Compound (SMILES): Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WPCCYICQOQQNOQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at the norepinephrine transporter was measured using [125I]RTI-55 as a radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): CN(C)c1ccc(-c2cc(C3CCCCC3)c3c(N)ncnc3n2)cc1
InChIKey: FREATKYCQZWUMJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.47, ALogP 4.39, HBA 5, HBD 1, PSA 67.93, QED 0.76
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CCCl)n(C)c1=O
InChIKey: FVAZHKWDYPFKQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.8, ALogP 1.99, HBA 6, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: DKISSNPEWQAXRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.33, ALogP 1.29, HBA 6, HBD 0, PSA 61.82, QED 0.68