lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
InChIKey: BIYKCQUSBHEGDM-BHSUFKTOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 602.78, ALogP 4.58, HBA 6, HBD 4, PSA 129.65, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nnn2c31
InChIKey: OACIUUCGBQKLLG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 337.38, ALogP 1.82, HBA 7, HBD 1, PSA 71.76, QED 0.56
Compound (SMILES): CC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: VOXGHPDQFNUMNF-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.7, ALogP 2.35, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(CCC(=O)N3CCCSc4c3cnn(C)c4=O)CC2)c1
InChIKey: GRFTYUFXQPHTSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 517.65, ALogP 1.07, HBA 10, HBD 1, PSA 100.37, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: ASLUWSDEBRNVJV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.58, ALogP 2.81, HBA 6, HBD 2, PSA 116.25, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XVUXPVPCALOADS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.73, ALogP 3.15, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(SC)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LEZAXGVGAFLQRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.99, ALogP 6.17, HBA 6, HBD 0, PSA 57.53, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XRJVZMRDYPBOSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.95, ALogP 5.63, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ncc[nH]1
InChIKey: NWXHTABVJAHYLA-MBHDELHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 605.78, ALogP 4.3, HBA 6, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): COC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2c1
InChIKey: DLRPQGLEJGWWKW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.85, ALogP 3.65, HBA 7, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): O=C(O)CO[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: XNFMEARKEBLVHT-JKMUOGBPSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: The compound was tested for the inhibition of Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.17, ALogP -1.29, HBA 6, HBD 5, PSA 170.82, QED 0.37
Compound (SMILES): CC(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: RKDXFSHFQNWESJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.4, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(CCCCC(=O)OCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ZCSYLQCKHIHALL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.95, ALogP 5.43, HBA 8, HBD 1, PSA 111.62, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC(O)C2
InChIKey: ACWWKOCBBJKZBE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.52
Compound (SMILES): CC(=O)C(C(=O)OC(C)C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: ADKJBFJUDQLWBR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.76, ALogP 2.72, HBA 5, HBD 0, PSA 77.51, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: BLQAAMGUGMNRQN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 483.55, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: DWAPKTBJQHYHER-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.56, ALogP 0.93, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): O=C(O)CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JTVWWLKUEHXOQG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.79, ALogP 3.38, HBA 7, HBD 2, PSA 122.62, QED 0.51
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PQQVRUGQLFKBFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.9, ALogP 4.64, HBA 8, HBD 1, PSA 111.62, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: CQDYUDMWSWIZOK-MXHVWWQHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.46, ALogP 2.24, HBA 5, HBD 4, PSA 120.52, QED 0.22
Compound (SMILES): O=C(O)c1ccc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2c1
InChIKey: QJFDZMLOPUQPAS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 384.82, ALogP 3.56, HBA 6, HBD 2, PSA 87.58, QED 0.71
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)Cc2ccccc21
InChIKey: UGMUJIKGJCCUOY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.54, ALogP 1.93, HBA 8, HBD 2, PSA 138.37, QED 0.36
Compound (SMILES): O=C(O)CN(O)CP(=O)(O)O
InChIKey: OUAUXLZKLYVTSH-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 185.07, ALogP -1.1, HBA 4, HBD 4, PSA 118.3, QED 0.32
Compound (SMILES): NC(CC(=O)O)CP(=O)(O)O
InChIKey: QPDBRCMSYBSIMU-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)c1ccccc1O
InChIKey: HMPUMTAWLAVSJV-CFMCSPIPSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.34, ALogP 0.91, HBA 5, HBD 5, PSA 132.88, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: BTMVTZLCTFHEAN-GJZGRUSLSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.34, ALogP 1.2, HBA 4, HBD 4, PSA 112.65, QED 0.64
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: KIFABODNEJDDQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 399.79, ALogP 3.08, HBA 8, HBD 1, PSA 111.62, QED 0.51
Compound (SMILES): NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: IVPJFFDELHCLRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.88, ALogP 4.04, HBA 7, HBD 2, PSA 111.34, QED 0.42
Compound (SMILES): N=C(N)c1ccc(NCC(=O)NCCCCCCC(=O)O)cc1
InChIKey: JUALDJYGGONIGC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 320.39, ALogP 1.53, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: AZWOWCWNJAAFEA-BHSUFKTOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 602.78, ALogP 4.58, HBA 6, HBD 4, PSA 129.65, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YHFVINCSVPMQLQ-SPQIZYAFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 602.78, ALogP 4.58, HBA 6, HBD 4, PSA 129.65, QED 0.21
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: VJAWKJHMJRYXSC-QDFAUJONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 616.8, ALogP 4.97, HBA 6, HBD 4, PSA 129.65, QED 0.19
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-YJJOXIQCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CNC(=O)C(Cc1c(CCN(C)C)[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: ZJYOUKFITJWMLH-FOWTUZBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 457.58, ALogP 1.52, HBA 5, HBD 5, PSA 126.56, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1cc(Cl)cc(Cl)c1
InChIKey: JEYNHUJGOUZJRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.35, ALogP 3.75, HBA 5, HBD 2, PSA 74.33, QED 0.65
Compound (SMILES): N=C(N)c1cccc(NCC(=O)NCCCCCCC(=O)O)c1
InChIKey: NICSAUCHDSCZFE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 320.39, ALogP 1.53, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23
InChIKey: VCUAYSCBVGFEMN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 307.36, ALogP 1.81, HBA 6, HBD 1, PSA 62.53, QED 0.58
Compound (SMILES): O=C1C(Cl)=C(C2CCCCCC2)C(=O)c2ccccc21
InChIKey: OUIXDGDNNMLOHM-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 288.77, ALogP 4.53, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): O=C1C(Cl)=C(CCCC2CCCCC2)C(=O)c2ccccc21
InChIKey: FOIBGOAKCXUQPC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by SPA assay
Measurement: IC50 = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 316.83, ALogP 5.31, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1ccccc1OCCN(C)CCC(=O)N1CCCOc2c1cnn(C)c2=O
InChIKey: NZJHHHNUIXFGOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.48, ALogP 1.31, HBA 8, HBD 0, PSA 86.13, QED 0.64
Compound (SMILES): CCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VIIKXOMKTCBGQP-XAXZAPFOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.45, ALogP 3.84, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
InChIKey: CPNQDPLKZHXMSB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 679.86, ALogP 6.09, HBA 7, HBD 3, PSA 139.83, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey: YLUGVAMRGOIDDQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 637.78, ALogP 4.92, HBA 7, HBD 3, PSA 139.83, QED 0.14
Compound (SMILES): O=C1CCCN1c1ccccc1
InChIKey: JMVIVASFFKKFQK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.2, ALogP 1.81, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(CN(C)C)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: RLFPVKPYWHWRJC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 633.79, ALogP 2.37, HBA 9, HBD 4, PSA 169.09, QED 0.13
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(COCCN)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ULNCHYOWDJEHCE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 634.73, ALogP 1.98, HBA 10, HBD 4, PSA 192.15, QED 0.1
Compound (SMILES): N/C(=N\O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: JEBLYWBMDYPQRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 324.79, ALogP 2.41, HBA 4, HBD 2, PSA 92.75, QED 0.39
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: XYDHOUZMEAEBTG-XCVCLJGOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.8, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CN(c1ccc(/C=C/C(=O)NO)cc1)S(=O)(=O)c1ccccc1
InChIKey: IAMCGWXEUBEXCF-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RVDRTVSKBHTUTQ-POHHUGBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonistic activity against metabotropic glutamate receptor 3 (mGluR3) was evaluated
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.51, ALogP 4.62, HBA 4, HBD 3, PSA 109.85, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCCO)n2)CC1
InChIKey: XKOQKLFWCLUSAU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 396.47, ALogP 2.82, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cn1
InChIKey: PWSCYKKHTVJAMK-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 699.6, ALogP 5.95, HBA 8, HBD 2, PSA 135.64, QED 0.15
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PAAGUAHWPSXIJP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 578.05, ALogP 4.86, HBA 6, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonistic activity against metabotropic glutamate receptor 2 (mGluR2) was evaluated
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: OGJOCFPURGELIS-NYYWCZLTSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: JLGPMOJYECOCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.31, ALogP 2.03, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)[Si](O)(O)CC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LWANWPZJHGQFSN-NXYGQSRBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.58
Compound (SMILES): C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-QMMLZNLJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): C[C@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+]
InChIKey: QXXOXGZEMXKCHV-NIFMGCQOSA-M
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 470.6
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QCZONXSWEXKHJH-KYJUHHDHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)c1cccc(O)c1
InChIKey: BSPWVUFVYUODEO-MLCCFXAWSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.34, ALogP 0.91, HBA 5, HBD 5, PSA 132.88, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](c1cccc(NC(N)=O)c1)C(C)C
InChIKey: RAVAJHOVWMQVFP-PMACEKPBSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to phospho-EGFR by ELISA
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 492.47, ALogP 2.21, HBA 5, HBD 6, PSA 180.08, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCC[C@@H]2c3ccccc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: OPJTVMKUVYOWNC-WDYNHAJCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.62, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QVYWHCXTWBDFCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 384.86, ALogP 3.93, HBA 4, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): O=C(NCCCCN1CC[C@H]2c3cccc(O)c3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: CYBHGHQYVGGXRB-BDYUSTAISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 5.37, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1[C@H]2CCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IZGMMZZMWKKGGX-XCZPVHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.61, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CCc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(C)c2)C1
InChIKey: AKHKIVGBTDKSGG-NPBSGPTKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.74, ALogP 6.11, HBA 3, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: PIHWDFKUEPTNFH-RFYMFKDESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@H]1[C@@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-PXJZQJOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: GJYVFTWYPMHXKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 414.49, ALogP 4.81, HBA 6, HBD 2, PSA 67.66, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XXNSAFMKWRWIBC-XRKRLSELSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.64, ALogP 6.07, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCC[C@@H]2c3ccccc3CC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: OPJTVMKUVYOWNC-FQLXRVMXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.62, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC(C)Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: FIZLSLKOKJYBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.46, ALogP 3.86, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): CCCCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: DBWILLAXKDUAPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.03, ALogP 6.32, HBA 4, HBD 1, PSA 60.33, QED 0.33
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@H]1[C@H]2CCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FAWJQUFCTSZCAC-XCZPVHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.68, ALogP 5.01, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): CCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: MNHRKQKSNCFFOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.43, ALogP 3.47, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(CCN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VQPSYVVGVVTBRX-ZWCVPZMSSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1076.3
Compound (SMILES): O=C(NC1CCC1)c1ccccc1NCC1=NCCN1
InChIKey: KJYJPEXJENXWRY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 1.38, HBA 4, HBD 3, PSA 65.52, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccccc1NCC1=NCCN1
InChIKey: RGGYMFBJVPVXKH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.32, ALogP 0.99, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): O[C@H]1CC[C@H](n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Oc3ccccc3)n2)CC1
InChIKey: QCCHTJJIGJZMFN-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.48, ALogP 5.41, HBA 6, HBD 1, PSA 73.06, QED 0.46
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Binding affinity to CK1a1 (unknown origin)
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AIRFAHHXKVXYBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.88, ALogP 4.84, HBA 6, HBD 0, PSA 70.42, QED 0.42
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CNc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: IDEQYAAWVDARGG-WKILWMFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.43, ALogP 3.66, HBA 6, HBD 2, PSA 75.86, QED 0.74
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: ZIQKOUXGMXLEMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.42, ALogP 3.11, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JBJAUFUDLPEPQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.9, ALogP 5.62, HBA 4, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](C)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HKDJNKXXYQLAPT-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.99, ALogP 6.03, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](C)c1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HKDJNKXXYQLAPT-GOSISDBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.99, ALogP 6.03, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: MUWNONLJXQJWBU-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 487, ALogP 4.97, HBA 5, HBD 2, PSA 65.82, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1
InChIKey: XVCSWAQWAKYULT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 297.34, ALogP 3.31, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): O=C(NCCCCN1CC[C@@H]2c3ccccc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: GQTWYBPXHKYSKB-IZLXSDGUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.59, ALogP 5.67, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): O=C(NCCCCN1CC[C@H]2c3ccccc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: GQTWYBPXHKYSKB-NSOVKSMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.59, ALogP 5.67, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WJJPVSSPVFSXLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.88, ALogP 5.59, HBA 5, HBD 0, PSA 57.53, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KWUFTKVMXUYTBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.94, ALogP 5.41, HBA 6, HBD 1, PSA 86.63, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)c1ccccc1F
InChIKey: DULPZMDKLICYRF-MLCCFXAWSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 332.33, ALogP 1.34, HBA 4, HBD 4, PSA 112.65, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccc(O)c(O)c1
InChIKey: XRBKGQKWWAETRP-WFASDCNBSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.34, ALogP 0.62, HBA 6, HBD 6, PSA 153.11, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCC[C@H]2c3ccc(O)cc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: XFYCKARBUDZUAB-VMPREFPWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.61, ALogP 5.76, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VIGBCJCJCWDLPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.97, ALogP 5.36, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@H]1[C@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-YTMVLYRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): OC1(c2ccccc2)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: FBXZFVYZLQQUFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 350.51, ALogP 3.63, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1cccc(C2(O)CCC(N3CCN(Cc4ccccc4)CC3)CC2)c1
InChIKey: IJOZGKSSYXCNJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.53, ALogP 3.64, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): CCCCN1CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1
InChIKey: BVQMWXUNVFYVPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.53, ALogP 2.36, HBA 6, HBD 1, PSA 62.51, QED 0.79
Compound (SMILES): O=C(NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)Cc1ccc(-c2ccccc2)cc1
InChIKey: BSCJMQSIIVGXKM-VYCPFJESSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.59, ALogP 3.67, HBA 4, HBD 3, PSA 86.71, QED 0.46
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1Cc1ccccn1
InChIKey: KXMCFJQQOFOBKN-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 688.57, ALogP 5.52, HBA 9, HBD 2, PSA 140.57, QED 0.16