lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: JHOFGABPPOTPEX-UWVGGRQHSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.46, ALogP -0.79, HBA 8, HBD 6, PSA 199.36, QED 0.16
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: IGEKVQQINZFELA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 202.26, ALogP 2.42, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): O=C(O)/C=C\C(=O)O.OCc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: VHFCKDRHMOGZGW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 232.28, ALogP 1.91, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYTNXFSVOOZIHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal Bovine serum AChE
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 507.73, ALogP 6.78, HBA 5, HBD 2, PSA 53.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
InChIKey: GDZXNMWZXLDEKG-MRVPVSSYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human N-terminal His-GST-tagged recombinant PDE3A (669-end residues) using fluorescent labelled cAMP as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 245.28, ALogP 1.51, HBA 3, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): O=C1NCc2nc(Sc3cc(Cl)ccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: GQFHDADHAQFTBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.2, ALogP 7.21, HBA 3, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): COc1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: NGZNDJKMVXLJTM-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 232.28, ALogP 2.43, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: VKRQPFKVQRNOCI-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.51, ALogP -0.01, HBA 8, HBD 6, PSA 199.36, QED 0.11
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3cc4ccccc4cn3)C2)C(=O)O)c(C)c1
InChIKey: VIXCZHQOFMNKKK-YNMFNDETSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 581.7, ALogP 3.44, HBA 8, HBD 4, PSA 159.08, QED 0.22
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C
InChIKey: VQPBAEWLRPNFDR-XJLBYMFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 923.15, ALogP 0.76, HBA 12, HBD 10, PSA 304.06, QED 0.05
Compound (SMILES): COc1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)nc2c1
InChIKey: OMNVHFREIBWBQE-RNXOBYDBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 578.67, ALogP 4.1, HBA 8, HBD 2, PSA 140.07, QED 0.32
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2scc(C)c2C)cc1
InChIKey: DKUQAKGWVGGSBA-WCWDXBQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration required to inhibit HIV-1 integrase by strand transfer method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 467.58, ALogP 5.04, HBA 7, HBD 1, PSA 103.56, QED 0.51
Compound (SMILES): CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: WQKIQOZTTDZDHN-YUMQZZPRSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.41, ALogP -1.57, HBA 8, HBD 6, PSA 199.36, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)nn2C)c(S)cc1Cl
InChIKey: CKOZDUAEIIJIJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 409.92, ALogP 3.61, HBA 7, HBD 3, PSA 88.91, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: NWCGTMMTILRVAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.31, ALogP 5.62, HBA 4, HBD 2, PSA 71.25, QED 0.52
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)cc1
InChIKey: RNFQTSHCHZTHIR-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 492.66, ALogP 5.2, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CCCN1CCc2cccc(O)c2CC1
InChIKey: HBPJBRCEAWPEIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 205.3, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCc2cccc(OC)c2CC1
InChIKey: ATLRIVSFIOMEDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 219.33, ALogP 2.51, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
InChIKey: SVAMJINLNAHCIL-RKJPZGCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 524.68, ALogP 5.59, HBA 4, HBD 1, PSA 70.08, QED 0.39
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)c(F)c1
InChIKey: QEEBBVPPVYZDDG-USOMCTOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 510.65, ALogP 5.34, HBA 4, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): O=C(O)/C=C\C(=O)O.Oc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: UDVHFSLHKOISOE-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 218.26, ALogP 2.13, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CN(CCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: DWPTVWXVZBYAIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.48, ALogP 3.63, HBA 7, HBD 1, PSA 84.67, QED 0.57
Compound (SMILES): CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: BRCVFVPDJZMQPO-STQMWFEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.54, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.11
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)c(C)c1
InChIKey: FQNWZNJQJCOFLO-QWAKEFERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.64, ALogP 2.28, HBA 8, HBD 4, PSA 159.08, QED 0.29
Compound (SMILES): CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: BRWDWFHRRYLIDE-QWRGUYRKSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.49, ALogP -0.4, HBA 8, HBD 6, PSA 199.36, QED 0.12
Compound (SMILES): CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: MWNYPJZEPXNOON-IUCAKERBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.43, ALogP -1.18, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3cnc4ccccc4n23)c(S)cc1Cl
InChIKey: KKKIACIFDYADPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 405.89, ALogP 3.33, HBA 7, HBD 2, PSA 89.25, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n23)c(S)cc1Cl
InChIKey: NKLLWQCNTWVCCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 436.87, ALogP 4.11, HBA 6, HBD 2, PSA 76.36, QED 0.61
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C1C(=O)NC(=S)NC1=O)NS2(=O)=O
InChIKey: MUVQVISOSIPXRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 391.88, ALogP 0.51, HBA 6, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): O=C1NCc2nc(Sc3c(Cl)cccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: ZVNPBCJDAANIJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.2, ALogP 7.21, HBA 3, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1
InChIKey: NENLGQJHPDXGES-LLVKDONJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C1C(=O)NC(=O)NC1=O)NS2(=O)=O
InChIKey: VLEMSTJEJTVXGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 375.82, ALogP 0.34, HBA 6, HBD 3, PSA 121.44, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCc3c[nH]c(N)n3)C2)C(=O)O)c(C)c1
InChIKey: NQIDSPULBQYTFY-DAFXYXGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.59, ALogP 0.93, HBA 8, HBD 5, PSA 188.86, QED 0.3
Compound (SMILES): Cc1ccccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: UZEBTLKJBIERRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.33, ALogP 6.21, HBA 3, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: HGHIXHNSJZSWBY-PGGKNCGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 427.49, ALogP 2.34, HBA 7, HBD 2, PSA 142.25, QED 0.18
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1
InChIKey: QREUPLNJQSRSCO-CGOBSMCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.43, ALogP 1.19, HBA 7, HBD 2, PSA 142.25, QED 0.23
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
InChIKey: NRDKXLWFPVYSKL-DQWNXYKBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 540.68, ALogP 5.43, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(S)cc1Cl
InChIKey: PJORYKXENKUDFV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.86, ALogP 3.61, HBA 4, HBD 3, PSA 74.85, QED 0.63
Compound (SMILES): CN([C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UKQQNICRUFWBLJ-NASUQTAISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 579.68, ALogP 3.37, HBA 8, HBD 3, PSA 150.29, QED 0.25
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: PGNZFYZHZJNYCD-AKRCKQFNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 554.63, ALogP 2.35, HBA 8, HBD 5, PSA 174.87, QED 0.19
Compound (SMILES): COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCC/C=N/N=C(N)N)c1
InChIKey: CERCMIMQZDMKPS-LSFURLLWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.49, ALogP 2.19, HBA 7, HBD 2, PSA 138.59, QED 0.2
Compound (SMILES): COc1cc(CCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: JPAWQEYVHZUHEB-LSFURLLWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 424.91, ALogP 2.7, HBA 6, HBD 2, PSA 129.36, QED 0.21
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNC3=NCCN3)C2)C(=O)O)c(C)c1
InChIKey: SGFMXQOBRWDXTR-NNBQYGFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.63, ALogP 0.32, HBA 9, HBD 5, PSA 170.58, QED 0.24
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cnc(O)c(O)c2)cc1
InChIKey: POQNQKNTISYENR-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.41, ALogP 3.17, HBA 9, HBD 3, PSA 137.13, QED 0.58
Compound (SMILES): CCCN1CCc2c(Br)ccc(OC)c2CC1
InChIKey: WPMMOWKJPCOCHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 298.22, ALogP 3.27, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: VQNSWFXNJVENQW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.56, ALogP 5.53, HBA 3, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): CC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O
InChIKey: FGECETOGIKDEKR-LLVKDONJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 311.39, ALogP 2.99, HBA 4, HBD 2, PSA 70.56, QED 0.9
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(S)cc1Cl
InChIKey: AFTIRELMMNXEKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 457.29, ALogP 4.45, HBA 6, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): Cc1cc(OCC2(/C=N/N=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIKey: NYANXTDSHHTYJI-WYMPLXKRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.49, ALogP 2.05, HBA 7, HBD 2, PSA 153.15, QED 0.28
Compound (SMILES): CC(=O)C(/N=N/c1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)Nc1ccccc1C
InChIKey: WITQEAPGFUVEIQ-OCEACIFDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 451.51, ALogP 3.87, HBA 7, HBD 2, PSA 129.95, QED 0.4
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C1=NOC(CCCCNc2ccccn2)C1
InChIKey: QSLIIULVEYKKMJ-BPARTEKVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.61, ALogP 2.51, HBA 8, HBD 4, PSA 159.08, QED 0.24
Compound (SMILES): COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OC/C=N/N=C(N)N)c1
InChIKey: QOLWOCSONNTNTB-IFRROFPPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.44, ALogP 1.41, HBA 7, HBD 2, PSA 138.59, QED 0.3
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: YELXRFXLPAPXNK-QURGRASLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 455.53, ALogP 3.52, HBA 9, HBD 1, PSA 129.34, QED 0.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCc3cccc(N)n3)C2)C(=O)O)c(C)c1
InChIKey: GGRUDVFFGADXJD-IJHRGXPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 517.61, ALogP 1.6, HBA 8, HBD 4, PSA 173.07, QED 0.35
Compound (SMILES): COc1cccc2c1CCN(C)CC2
InChIKey: MIPZIIZDMHWHQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 191.27, ALogP 1.73, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: RHVBQLHCSAPCQH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 258.32, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CCCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: RUMGVXIYDSERCA-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 286.38, ALogP 3.79, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.c1nc(CCCOc2ccc3c(c2)CCCC3)c[nH]1
InChIKey: RQJKLAVWQGHICA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 256.35, ALogP 3.3, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3nccc4ccccc34)C2)C(=O)O)c(C)c1
InChIKey: XJVKHCQPUZNFDV-TUXUZCGSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 581.7, ALogP 3.44, HBA 8, HBD 4, PSA 159.08, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: HHVQXDOBVSCORK-WERKAMIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 913.09, ALogP -1.13, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1cn(C)cn1
InChIKey: HGLWHMDQFNHNJJ-UJIWUHLHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 538.76, ALogP 4.14, HBA 5, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC(c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: INGDHYBUWPVOQF-DCYPJBMNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 553.62, ALogP 3.43, HBA 5, HBD 2, PSA 124.09, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O
InChIKey: VJKWDOHVIUYNBB-JKGBFCRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.71, ALogP 3.64, HBA 8, HBD 4, PSA 159.08, QED 0.21
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)cc1
InChIKey: HGAJVFNBZHLNNH-RKJPZGCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 522.69, ALogP 5.29, HBA 5, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)cc1
InChIKey: IHPCPJMKFZLPSZ-XUEBXJBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 506.69, ALogP 5.45, HBA 4, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OCc2ccccc2C(F)(F)F)c1
InChIKey: FUGPVMTZCGZURV-JRXWSOMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.4, ALogP 3.62, HBA 4, HBD 2, PSA 95.22, QED 0.31
Compound (SMILES): O=C(O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: DQQVSOQULBELQB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.56, ALogP 5.45, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccc(F)cc3)C(=O)CCC2)cc1F
InChIKey: UEDPFDBWNZFYBB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: JYTQOPBDCWNEBZ-YSURURNPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.5, ALogP 2.94, HBA 6, HBD 2, PSA 129.36, QED 0.19
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(S)cc1Cl
InChIKey: SMHTWIVCTDYRNM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 457.29, ALogP 4.45, HBA 6, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: KJEBFTVYEJJYBP-JRZJBTRGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 527, ALogP 1.65, HBA 8, HBD 5, PSA 174.87, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(/N=N/c2cnc(O)c(O)c2)cc1
InChIKey: FDLLLPKSSLZELX-FMQUCBEESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 371.38, ALogP 3.1, HBA 8, HBD 3, PSA 137.13, QED 0.59
Compound (SMILES): CN1CCc2cccc(O)c2CC1
InChIKey: CFWMKBWIBFWFRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 177.25, ALogP 1.42, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CCN1CCc2cccc(OC)c2CC1
InChIKey: CUQCQXGIZXDFAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 205.3, ALogP 2.12, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1cccc2c1CCN(CC1CC1)CC2
InChIKey: KRJGVDZHHOXNSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.34, ALogP 2.51, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: DJPVYRCQPBSTMM-PTXOJBNSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 416.91, ALogP 2.51, HBA 7, HBD 2, PSA 129.36, QED 0.22
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIKey: RXLDFEBWIZLQDB-HCBMXOAHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.44, ALogP 2.81, HBA 6, HBD 2, PSA 129.36, QED 0.21
Compound (SMILES): COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N/N=C(N)N)c1
InChIKey: OVTINMISLFADJH-ODCIPOBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.46, ALogP 1.8, HBA 7, HBD 2, PSA 138.59, QED 0.21
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(/N=C2\CCCC(O)=C2Cc2cccc(C#N)c2)c(F)c1F
InChIKey: YFZTZZQZLDXKQF-RDRPBHBLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 448.47, ALogP 5.01, HBA 5, HBD 2, PSA 97.84, QED 0.69
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1Cl
InChIKey: OXXQHKANHHCMIC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.37, ALogP 5.52, HBA 4, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1Cl
InChIKey: JWTQCBIRFQQGLI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.93, ALogP 4.77, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): O=C1NC(=S)SC1NS(=O)(=O)c1ccc(-c2ncccn2)cc1
InChIKey: UKBBZCYTQNFVMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 366.45, ALogP 0.9, HBA 7, HBD 2, PSA 101.05, QED 0.78
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: PPJNKTSDNBTUGH-XCRWMPKNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 548.6, ALogP 5.7, HBA 5, HBD 1, PSA 79.31, QED 0.39
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(F)c3)C(=O)CCC2)cc1F
InChIKey: HKZDLDNPWRHYER-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: FLRCFRLFEXWKEC-AXDSSHIGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 338.37, ALogP -0.34, HBA 7, HBD 5, PSA 154.72, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCC(=O)Nc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIKey: WASHWFMKJZQLLD-DAFXYXGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 534.6, ALogP 1.14, HBA 8, HBD 5, PSA 191.94, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: AUBRXLUUCXRHAM-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 736.25, ALogP 4.37, HBA 9, HBD 3, PSA 184.85, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: OTFHREJRVNTPOQ-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 701.8, ALogP 3.72, HBA 9, HBD 3, PSA 184.85, QED 0.19
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C1CCCc2cc(OCCCc3c[nH]cn3)ccc21
InChIKey: ZPKITQUWHWAVNW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 270.33, ALogP 2.94, HBA 3, HBD 1, PSA 54.98, QED 0.85
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C1CCc2cc(OCCCc3c[nH]cn3)ccc21
InChIKey: NMQNKVGGINIDGY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Compounds were tested for their effect at histamine H3 receptors in vitro on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 256.3, ALogP 2.55, HBA 3, HBD 1, PSA 54.98, QED 0.84
Compound (SMILES): NNS(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: XVCATKOOMCFPIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 246.24, ALogP -0.7, HBA 5, HBD 3, PSA 118.72, QED 0.47
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: XFDKWSFQBFPAAC-OZBJMMHXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 528.59, ALogP 1.84, HBA 8, HBD 5, PSA 174.87, QED 0.21
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C
InChIKey: LFARWJHELXEWEA-WHMHIQODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 937.13, ALogP 0.28, HBA 12, HBD 10, PSA 321.13, QED 0.05
Compound (SMILES): CCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1F.O=C(O)/C=C\C(=O)O
InChIKey: JPJRFRCTCMERNW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 276.31, ALogP 3.15, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: YHSIVKSVNAGOHE-HCBMXOAHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.43, ALogP 2.69, HBA 7, HBD 2, PSA 138.59, QED 0.19
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: XALBNVRGPPBLSG-INSVYWFGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.42, ALogP 1.99, HBA 8, HBD 5, PSA 174.87, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CO[Si](C)(C)C(C)(C)C)ccc2o1
InChIKey: GNOZEVKARJJGCQ-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 692.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(Cl)ccc2o1
InChIKey: IZPXYJOYMAAJJN-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.09, ALogP 4.75, HBA 7, HBD 2, PSA 130.84, QED 0.33
Compound (SMILES): CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OJNYEFLQZAKWEW-AREMUKBSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 678.66, ALogP 5.87, HBA 6, HBD 1, PSA 105.98, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2n[nH]c(-c3ccc(Cl)cn3)n2)c(S)cc1Cl
InChIKey: CBESXGIJMIPHAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.32, ALogP 3.57, HBA 6, HBD 3, PSA 100.63, QED 0.56
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: HULMQJODVHUYNK-FQNJNTOFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 528.62, ALogP 4.83, HBA 6, HBD 1, PSA 88.54, QED 0.42
Compound (SMILES): CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UMCNGYLNPWHQQB-ZQUGFSMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.73, ALogP 4.2, HBA 5, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: VEKTWXXOIONPMB-QZLYUDJUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 617.86, ALogP 5.9, HBA 6, HBD 4, PSA 101.9, QED 0.22
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: XKLHCHNIJIXLKU-MFMCTBQISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.73, ALogP 5.88, HBA 5, HBD 4, PSA 98.66, QED 0.19
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: LQHHSVYXFHXLBH-GEVRCRHISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 445.33, ALogP 3.1, HBA 6, HBD 2, PSA 129.36, QED 0.21
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)cc1
InChIKey: HGURBFCYYSMPRT-BPARTEKVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.64, ALogP 2.48, HBA 8, HBD 4, PSA 159.08, QED 0.27
Compound (SMILES): COc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)CC4C)cc3)CCCC2=O)cc1
InChIKey: YQVCJOSWJLDELB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.51, ALogP 4.22, HBA 5, HBD 2, PSA 79.79, QED 0.74
Compound (SMILES): COc1nc(-c2ccccn2)cc2ccccc12
InChIKey: SPDVXVLHUDMYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 5600000 nM (pChEMBL 2.252000093460083)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.c1nc(CCCOc2ccc3c(c2)CCC3)c[nH]1
InChIKey: PKUDWCLVHSWEFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 242.32, ALogP 2.91, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): CC(=O)C1(/N=N/c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)CCOC1=O
InChIKey: QVALLBLMUZACOI-LSDHQDQOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 403.42, ALogP 1.94, HBA 9, HBD 1, PSA 140.04, QED 0.44
Compound (SMILES): CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: TXYLRORBUIPAMD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expressing LTB4 receptor
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 582.61, ALogP 6.44, HBA 7, HBD 3, PSA 143.5, QED 0.11
Compound (SMILES): CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O
InChIKey: AZXAHRBQFLYINX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expressing LTB4 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 538.6, ALogP 6.75, HBA 6, HBD 2, PSA 106.2, QED 0.14
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O
InChIKey: AGHWHQVSFVVCAO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expressing LTB4 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.59, ALogP 6.89, HBA 6, HBD 2, PSA 106.2, QED 0.13
Compound (SMILES): CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): O=C(O)C1Cc2cc(O)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: HOMFOZFXOUFVOC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.44, ALogP 3.56, HBA 3, HBD 2, PSA 77.84, QED 0.72
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: CIILNTHAXNCHDE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 35000000 nM (pChEMBL 1.4559999704360962)
Descriptors: MW 305.34, ALogP 3.2, HBA 4, HBD 0, PSA 63.16, QED 0.73