lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(CS)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: YJDJAWBTSBMOMR-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 286.22, ALogP 2.56, HBA 2, HBD 2, PSA 37.3, QED 0.39
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)Sc2ccccc2S1
InChIKey: ANYRPLTZNUMLQT-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 480.74, ALogP 9.02, HBA 4, HBD 1, PSA 29.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)OCCO1
InChIKey: QPWFAMUJAQBGOG-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 400.56, ALogP 6.17, HBA 4, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5cccs5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: FYPXVPUOPMHLDN-OMNWBGIJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 643.81, ALogP 6.26, HBA 6, HBD 4, PSA 118.71, QED 0.14
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
InChIKey: VLFPQBYFAZGYSG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 32350 nM (pChEMBL 4.489999771118164)
Descriptors: MW 478.64, ALogP 2.88, HBA 7, HBD 3, PSA 108.49, QED 0.31
Compound (SMILES): CCCCCCC(NC(=O)c1cc(F)cc(F)c1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: GSYLTNRYFPOOKL-SKCDSABHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 516.63, ALogP 5.35, HBA 4, HBD 2, PSA 84.5, QED 0.26
Compound (SMILES): CCCCCCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: JTGHENRHNSIXGJ-SKCDSABHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 549.54, ALogP 6.38, HBA 4, HBD 2, PSA 84.5, QED 0.21
Compound (SMILES): CCNC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1CCC(=O)OC
InChIKey: CMTPOUIUNLRIKT-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.87, ALogP 4.29, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): CN(C)CCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: ZTSNZIXPBUGZCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.99, ALogP 5.16, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCCCCCOc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: QABJFBAIKQCXHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 286.42, ALogP 3.94, HBA 2, HBD 2, PSA 51.04, QED 0.79
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: SISHUQWGICPIJE-ZFWHIUCFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 564.68, ALogP 4.25, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): COc1cccc(-c2[nH]nc3ccc(CN4C(=O)N(Cc5cccc(N)c5)[C@H](Cc5ccccc5)[C@H](O)[C@@H](O)[C@H]4Cc4ccccc4)cc23)c1
InChIKey: DOYLRRXQCZFMEN-QQGWDPLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 667.81, ALogP 6.2, HBA 6, HBD 4, PSA 127.94, QED 0.13
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5cccc(N)c5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: VMOXIVNTBGBVFS-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 652.8, ALogP 5.78, HBA 6, HBD 5, PSA 144.73, QED 0.13
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1
InChIKey: ZTLLQALGTKLDDK-ZFWHIUCFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.67, ALogP 4.77, HBA 6, HBD 1, PSA 96.38, QED 0.35
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC(C)C
InChIKey: KFYQTBHXMOGBAB-MVNQZMKCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 546.69, ALogP 3.96, HBA 7, HBD 1, PSA 105.61, QED 0.43
Compound (SMILES): O=C(O)C(CS)Cc1ccc(F)cc1
InChIKey: DUQSOCRKCITNJR-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Compound was evaluated for binding affinity against carboxypeptidase A (CPA), expressed as inhibitory constant (Ki)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 214.26, ALogP 2, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)C(CS)Cc1cccc(F)c1
InChIKey: RWGXTYYOKYLFHK-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 214.26, ALogP 2, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Oc2ccccc2)cc1
InChIKey: WHIVBHRWDXJLBI-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 3.45, HBA 3, HBD 2, PSA 59.97, QED 0.39
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Nc2ccccc2)c1
InChIKey: AGEPLQFXCYEZRP-WOJGMQOQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.39, ALogP 3.4, HBA 3, HBD 3, PSA 62.77, QED 0.35
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2ccnc21
InChIKey: SWYFQJGWUBNZHT-KRWDZBQOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.84, ALogP 4.51, HBA 5, HBD 0, PSA 56.48, QED 0.61
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccn2)=N[C@H]1CCC(=O)OC
InChIKey: XNEFJYNPWYKTNA-INIZCTEOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 370.84, ALogP 3.16, HBA 6, HBD 1, PSA 75.94, QED 0.84
Compound (SMILES): NC(=O)c1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: PMQBOSGFSARWCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 229.28, ALogP 1.08, HBA 2, HBD 3, PSA 84.9, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(N(C)C)CC3
InChIKey: KOGRUJJHBIUTRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CC(C)c1ccc(CC(CS)C(=O)O)cc1
InChIKey: GIXJHRSQWTWUHP-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.35, ALogP 2.98, HBA 2, HBD 2, PSA 37.3, QED 0.77
Compound (SMILES): Cc1cccc(CC(CS)C(=O)O)c1C
InChIKey: LFOJGJAKJSHZSB-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 224.32, ALogP 2.48, HBA 2, HBD 2, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccccc1CC(CS)C(=O)O
InChIKey: SUWGGMRPRFMWQQ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 210.3, ALogP 2.17, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): Cc1cccc(CC(CS)C(=O)O)c1
InChIKey: MDDDMCWXIPTCBM-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 210.3, ALogP 2.17, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: ONFVMNXKGCKHRE-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 574.74, ALogP 4.89, HBA 7, HBD 1, PSA 105.61, QED 0.3
Compound (SMILES): Cc1ccc(CC(CS)C(=O)O)cc1
InChIKey: FIYUTKNWTIBLTF-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 210.3, ALogP 2.17, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)C(CS)Cc1ccccc1F
InChIKey: PHJSEFFSDHUXJY-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 214.26, ALogP 2, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
InChIKey: VXYYTAZKGAMUBG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 35690 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.6, ALogP 2.02, HBA 8, HBD 4, PSA 120.78, QED 0.29
Compound (SMILES): CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: PKBXRCQQXNGCNQ-MBMZGMDYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 533.71, ALogP 5.72, HBA 5, HBD 2, PSA 108.29, QED 0.21
Compound (SMILES): c1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3cccc4ccccc34)on2)cc1
InChIKey: BZEDPXCOJQWJKA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.6, ALogP 6.77, HBA 4, HBD 0, PSA 32.51, QED 0.3
Compound (SMILES): c1ccc(-c2cc(N(CCN3CCCCCC3)Cc3cccc4ccccc34)on2)cc1
InChIKey: GMRQAUVTYOZORS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.58, ALogP 6.38, HBA 4, HBD 0, PSA 32.51, QED 0.34
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCO
InChIKey: BMYFKWDDEMLFIV-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.87, ALogP 3.26, HBA 6, HBD 2, PSA 83.28, QED 0.71
Compound (SMILES): C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: IXBQSRWSVIBXNC-HSKGSTCASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Inhibition of PP1 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 824.98, ALogP 1.18, HBA 9, HBD 9, PSA 282.44, QED 0.04
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Nc2ccccc2)cc1
InChIKey: UYRRWIXEEYODEH-WOJGMQOQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.39, ALogP 3.4, HBA 3, HBD 3, PSA 62.77, QED 0.35
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)CCCCC2
InChIKey: KAAAIHLOSOSBCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 246.74, ALogP 3.74, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CNCCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: VUYOCXNTVLFCAE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.97, ALogP 4.82, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2NC1=O
InChIKey: ISCVOCJAPVYKDF-HNNXBMFYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 357.8, ALogP 2.85, HBA 5, HBD 1, PSA 80.65, QED 0.85
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: ZQOUZQXHFNHWPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 216.28, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5ccsc5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GHOKUHSKMRQFHB-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 643.81, ALogP 6.26, HBA 6, HBD 4, PSA 118.71, QED 0.14
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: INZGMOIEIWGIQN-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 655.77, ALogP 6.33, HBA 5, HBD 4, PSA 118.71, QED 0.14
Compound (SMILES): COc1cccc(CN(CCCN2C=CC=CC=C2)c2cc(-c3ccccc3)no2)c1
InChIKey: XSBDTQCWEBGOLD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 5.65, HBA 5, HBD 0, PSA 41.74, QED 0.45
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCc1ccncc1
InChIKey: UANMLAPAUQRVHJ-QFIPXVFZSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 464.93, ALogP 4.87, HBA 6, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): Cc1ccc(CC(CS)C(=O)O)cc1C
InChIKey: GGXRORDBMSLCRD-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 224.32, ALogP 2.48, HBA 2, HBD 2, PSA 37.3, QED 0.77
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIKey: HQNCLEFIYXURJH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human chymase (h-chymase)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 682.82, ALogP 6.71, HBA 7, HBD 2, PSA 149.15, QED 0.11
Compound (SMILES): CCCCCCCC/C=C1/CC([C@H](CO)OC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: DPMZWQWNCUJRDN-ZPKXMVQWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 410.6, ALogP 5.2, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): OC(O)(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCCC2)C(F)(F)F
InChIKey: YTLVVJVRXFGCBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 430.9, ALogP 5.37, HBA 4, HBD 3, PSA 65.38, QED 0.31
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNC(=O)c1ccccc1C(=O)O
InChIKey: HEKGZWWZBBQCOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.28, ALogP 1.16, HBA 4, HBD 4, PSA 132.8, QED 0.62
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: LRRICCZPJLNFNJ-LMEGHBGNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 658.83, ALogP 3.7, HBA 9, HBD 6, PSA 174.65, QED 0.14
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human ETA receptor transfected in CHO cell membrane assessed as inhibition of 125I-labelled ET-1 binding to receptor incubated for 3 hrs by competition binding assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): c1ccc(-c2cc(N(CCCN3CCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: NBYAEDFZTJFASW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 419.53, ALogP 4.95, HBA 6, HBD 0, PSA 50.97, QED 0.51
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: MSQSBKNKTFHCCN-QBHOUYDASA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 533.71, ALogP 5.72, HBA 5, HBD 2, PSA 108.29, QED 0.25
Compound (SMILES): COc1cccc(CN(CCCN2CCCCC2)c2cc(-c3ccccc3)no2)c1
InChIKey: NIFMHUZRWOEKJW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.54, ALogP 5.23, HBA 5, HBD 0, PSA 41.74, QED 0.49
Compound (SMILES): COc1cccc(CN(CCCN2CCCC2)c2cc(-c3ccccc3)no2)c1
InChIKey: UVOVGZPLZNTQFE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.52, ALogP 4.84, HBA 5, HBD 0, PSA 41.74, QED 0.52
Compound (SMILES): COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1
InChIKey: CRHZSILAPKOIJS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.45, HBA 5, HBD 0, PSA 41.74, QED 0.55
Compound (SMILES): CC(C)NCC(O)c1cccc(O)c1
InChIKey: LVISWIXSNZQRHA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 195.26, ALogP 1.42, HBA 3, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): COC(=O)CC[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c1cnc2C
InChIKey: MCTILYQGJNAZGL-GOSISDBHSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 3572 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.86, ALogP 4.82, HBA 5, HBD 0, PSA 56.48, QED 0.58
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1ccncc1
InChIKey: UCVRBCJUBLXBOT-QHCPKHFHSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.96, ALogP 4.91, HBA 6, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc(O)cc1
InChIKey: MZQWCAPKLLGVAL-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: JSDNXNIANIQEHY-SKCDSABHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.63, ALogP 4.55, HBA 5, HBD 2, PSA 108.29, QED 0.32
Compound (SMILES): c1ccc(-c2cc(N(CCCN3CCCCC3)Cc3ccc4ccccc4c3)on2)cc1
InChIKey: MMUIAZULWQQRKI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.58, ALogP 6.38, HBA 4, HBD 0, PSA 32.51, QED 0.33
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c1nc(C)c2C
InChIKey: FJYMKPSNPVCHLQ-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.89, ALogP 4.38, HBA 6, HBD 0, PSA 69.37, QED 0.6
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5ccc(C(F)(F)F)cc5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ADFMHXPVMGVOGF-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 705.78, ALogP 7.21, HBA 5, HBD 4, PSA 118.71, QED 0.12
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCC(C)C
InChIKey: LABJSQIPPYBZHJ-FQEVSTJZSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 1012 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.93, HBA 5, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCc1ccccc1
InChIKey: ZSYGEXDWGPENEH-QHCPKHFHSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 463.94, ALogP 5.47, HBA 5, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)Cc1ccccc1
InChIKey: QTVSQTWJVXHECP-DQWNXYKBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 598.69, ALogP 4.65, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c1cnc2C
InChIKey: MCTILYQGJNAZGL-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.86, ALogP 4.82, HBA 5, HBD 0, PSA 56.48, QED 0.58
Compound (SMILES): CCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: RLCMLPDHGFXRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.34, ALogP 2.59, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: BZFGYTBVFYYKOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 246.31, ALogP 2.2, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: XQDNXZJOQLJUEY-NQCNTLBGSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.58, ALogP 3.63, HBA 5, HBD 2, PSA 108.29, QED 0.52
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccccc1O
InChIKey: POUVHVLYRAMAON-GXDHUFHOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: YELJXTHRNWGABT-QBHOUYDASA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.26
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
InChIKey: PNWNVISGMUONQD-QBHOUYDASA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.24
Compound (SMILES): COc1cccc(CN(CCCC2CCCCC2)c2cc(-c3ccccc3)no2)c1
InChIKey: CKGMNSNPHZXZDW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 6.72, HBA 4, HBD 0, PSA 38.5, QED 0.4
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2c(C)cnc21
InChIKey: JGJJRQMHCYZKQT-KRWDZBQOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.86, ALogP 4.07, HBA 6, HBD 0, PSA 69.37, QED 0.63
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2cc(C)nc21
InChIKey: RUNNVRAUZDLQQZ-KRWDZBQOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.86, ALogP 4.07, HBA 6, HBD 0, PSA 69.37, QED 0.63
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl
InChIKey: IPZKGERDMRMXJO-VANUSSGQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 585.09, ALogP 4.08, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CC(C)(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: BWGQNOPSHAYCQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.49, ALogP 5.04, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): CCCCCCC(NC(=O)c1ccco1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: YUBVEMNMFILFJC-BBQAJUCSSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 470.61, ALogP 4.67, HBA 5, HBD 2, PSA 97.64, QED 0.31
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CC)NC(=O)c1ccc(C#N)cc1
InChIKey: UNAWYXDPFBBVHS-HMTLIYDFSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 449.55, ALogP 3.38, HBA 5, HBD 2, PSA 108.29, QED 0.54
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2c(C)cnc21
InChIKey: GCVWKECVGWHUEU-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.86, ALogP 4.82, HBA 5, HBD 0, PSA 56.48, QED 0.58
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2-n2ccnc21
InChIKey: ZJGOOUMHKXGWSN-INIZCTEOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.83, ALogP 3.77, HBA 6, HBD 0, PSA 69.37, QED 0.65
Compound (SMILES): COC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5O)nc34)nc12
InChIKey: NGKIDJMAXLRJRL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory activity of compound against human DNA topoisomerase II, alpha was evaluated by ability to interfere with the relaxation of supercoiled plasmid DNA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 386.36, ALogP 4.8, HBA 7, HBD 1, PSA 98.59, QED 0.44
Compound (SMILES): CCCOc1ccccc1C(=O)NC1CCCCC1CN1CCCCC1
InChIKey: GDCGIHOHEJXVRS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: The compound was tested for antagonistic activity against Muscarinic acetylcholine receptor M3 in guinea pig trachea
Measurement: Kd = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.53, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CN(CCCN1CCCC1)CCN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: GSQAIYDFJXVNLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.36, ALogP 3.84, HBA 3, HBD 0, PSA 9.72, QED 0.66
Compound (SMILES): Clc1cccc(CN(CCCN2CCCCC2)c2cc(-c3ccccc3)no2)c1
InChIKey: CKTLGZYHTUVQKA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.96, ALogP 5.88, HBA 4, HBD 0, PSA 32.51, QED 0.46
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2cc(C)nc21
InChIKey: BRGDLUDFNXOQJE-SFHVURJKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.86, ALogP 4.82, HBA 5, HBD 0, PSA 56.48, QED 0.58
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1CCC(=O)OC
InChIKey: GBLHSUPBJDLBCT-KRWDZBQOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.84, ALogP 3.9, HBA 5, HBD 1, PSA 63.05, QED 0.81
Compound (SMILES): CC(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LGZWLUXHZSSNTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 302.46, ALogP 4.65, HBA 2, HBD 2, PSA 51.04, QED 0.63
Compound (SMILES): CCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: OZXRKATVLURSDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.49, ALogP 5.19, HBA 2, HBD 2, PSA 51.04, QED 0.53
Compound (SMILES): CCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LTTOQYQUAVKRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 288.43, ALogP 4.41, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): CCCCCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: NVAWZZQDFKVKHY-CYZZXXEPSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 589.82, ALogP 7.28, HBA 5, HBD 2, PSA 108.29, QED 0.12
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CC(C)C
InChIKey: DLLJRVOHSIECEJ-ZFWHIUCFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 564.68, ALogP 4.1, HBA 7, HBD 1, PSA 105.61, QED 0.41
Compound (SMILES): CCCCCCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: KEVSTWADIXQVCS-HMTLIYDFSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.66, ALogP 5.17, HBA 5, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCCc1c[nH]cn1
InChIKey: OEXCJJPZQHATQG-NRFANRHFSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.93, ALogP 4.24, HBA 6, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/CCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: FILMFYBKCYUAMQ-BNXKKBKHSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 420.55, ALogP 4.85, HBA 6, HBD 2, PSA 93.06, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CCC2)cc1
InChIKey: GHWDYDZKPBQMDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.39, ALogP 4.45, HBA 2, HBD 1, PSA 60.16, QED 0.87
Compound (SMILES): Oc1ccccc1-c1nc2c(-c3nc4ccccc4o3)cccc2o1
InChIKey: BWIAELBERGMNOD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory activity of compound against human DNA topoisomerase II, alpha was evaluated by ability to interfere with the relaxation of supercoiled plasmid DNA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.33, ALogP 5.01, HBA 5, HBD 1, PSA 72.29, QED 0.49
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCC(C)C
InChIKey: UPGYMGTUYVNKAQ-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 578.7, ALogP 4.49, HBA 7, HBD 1, PSA 105.61, QED 0.37
Compound (SMILES): c1ccc(-c2cc(N(CCCN3CCCCC3)CC3CCCCC3)on2)cc1
InChIKey: YCOPDMCDWULYSB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 5.6, HBA 4, HBD 0, PSA 32.51, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: VUFIJMCVOSKJJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.6, ALogP 5.36, HBA 8, HBD 0, PSA 69.43, QED 0.37
Compound (SMILES): Fc1cc(F)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: HCNUDUBKUTYRBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2nc3c(-c4nc5ccccc5o4)cccc3o2)cc1
InChIKey: BEBACPIIZGRKGG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibitory concentration against human DNA topoisomerase II, alpha mediated relaxation of pBR322; no measurable activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 5.3, HBA 4, HBD 0, PSA 52.06, QED 0.44
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CZMQSNRSDRARJU-XUEBXJBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 580.7, ALogP 4.67, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XUIJEMYAUJYNJA-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 601.12, ALogP 5.02, HBA 7, HBD 1, PSA 105.61, QED 0.33
Compound (SMILES): CN1CCc2ccc(O)cc2C1c1ccccc1
InChIKey: PEUDHTAWXOYHKH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JVNJDJVEVXFMRX-XUEBXJBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 596.7, ALogP 4.37, HBA 8, HBD 1, PSA 114.84, QED 0.33
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: WELUHUKTVXHVBY-ZPJFYFFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCOc1ccccc1C(=O)NNC(=O)c1ccccc1OCC
InChIKey: OFVIMEANDFJSDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 2.56, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIKey: ZFIWICASXLPGPI-MBMZGMDYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.65, ALogP 4.61, HBA 5, HBD 2, PSA 108.29, QED 0.34
Compound (SMILES): CN(C)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: UCGZGNACKJUNKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.91, ALogP 4.15, HBA 3, HBD 1, PSA 63.4, QED 0.87
Compound (SMILES): COc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl
InChIKey: DOPHVLMILOKUHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.31, ALogP 4.74, HBA 3, HBD 1, PSA 69.39, QED 0.81
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1F
InChIKey: RSYPHTZEXAJUHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.41, ALogP 3.58, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): CCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: NCBRBANXBGKQFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 246.35, ALogP 3.24, HBA 2, HBD 2, PSA 51.04, QED 0.74