lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1C)N(C)C(=O)c1cc(N)cnc1O2
InChIKey: LXEMJVJWZKCMJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.3, ALogP 2.66, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4sccc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: FVPLDCLMENGNJU-QPNMCIIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 704.98, ALogP 4.27, HBA 10, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4ccsc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: KDLXYIKRRNIZGK-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 704.98, ALogP 4.27, HBA 10, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(-c3ccsc3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: COKSTUDOWROCJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.47, ALogP 4.85, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(F)c1O
InChIKey: MQWNLHHTVXPJCG-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 250.29, ALogP 3.77, HBA 3, HBD 1, PSA 29.46, QED 0.9
Compound (SMILES): C=CCc1cc(/C=C/c2cccs2)cc(C)c1O
InChIKey: FDUKTKJMNSNEKH-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 256.37, ALogP 4.66, HBA 2, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cc1cc(N)c2c(c1)Oc1ncccc1C(=O)N2C
InChIKey: KIBWELKNUAPXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.28, ALogP 2.35, HBA 4, HBD 1, PSA 68.45, QED 0.73
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CC)c1
InChIKey: METLTCJCYLJORR-QURGRASLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.83, ALogP 3.47, HBA 6, HBD 2, PSA 105.78, QED 0.64
Compound (SMILES): C[N+](C)(C)c1cccc(O)c1O.[I-]
InChIKey: VBNGZCSBLWNUBP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of high affinity choline uptake at concentration of 1 uM
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 168.22, ALogP 1.29, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CCC(=O)N1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: NBRRKDWLZYNOGL-NKFKGCMQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.7, ALogP 2.78, HBA 5, HBD 3, PSA 114.61, QED 0.45
Compound (SMILES): Cc1cc(/C=C/c2ccncc2)cc(C)c1O
InChIKey: NCQKHEJJKLSOGH-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 3.57, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(/C=C/c3ccc4ccc(Cl)cc4n3)cccc2c1)NS(=O)(=O)c1ccccc1
InChIKey: VEYDYKJZYPVPIS-JLHYYAGUSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 514.01, ALogP 6.72, HBA 4, HBD 2, PSA 88.16, QED 0.27
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: WWSWQMMEPXHAON-NKFKGCMQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.69, ALogP 1.84, HBA 6, HBD 4, PSA 117.77, QED 0.37
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(-c4ccccc4)cc32)[nH]c2c1CCCC2
InChIKey: UIIAQOUJLJDLPQ-MOHJPFBDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.58, ALogP 5.55, HBA 2, HBD 2, PSA 48.13, QED 0.51
Compound (SMILES): O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: JDALSSGOBMTZEP-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 758.93, ALogP 6.49, HBA 9, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1NCCc1ccccc1
InChIKey: WLSROAUARCBKKI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 93890 nM (pChEMBL 4.03000020980835)
Descriptors: MW 391.43, ALogP 2.85, HBA 6, HBD 2, PSA 101.29, QED 0.57
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2
InChIKey: CBUABSHDAKLYKZ-KZUDCZAMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)Oc1ncc(N)cc1C(=O)N2C
InChIKey: MUKSMBAVCDPKRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.28, ALogP 2.35, HBA 4, HBD 1, PSA 68.45, QED 0.78
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: XWPXFOUWOGRISF-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 648.89, ALogP 3.06, HBA 9, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2
InChIKey: UQIPWVWRJALLFY-PGMHBOJBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.62, ALogP 2.56, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): Cc1cc(Cc2cccnc2)cc(C)c1O
InChIKey: BZYZSWNRSAFGAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 213.28, ALogP 2.99, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): Cc1cc(C(=O)/C=C/c2cccs2)cc(C)c1O
InChIKey: NMOBALQQEAVQAC-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.34, ALogP 3.97, HBA 3, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CN(c1ccc2c(/C=C/c3ccc4cc(Cl)ccc4n3)cccc2c1)S(=O)(=O)C(F)(F)F
InChIKey: APXFDAWLCQPEAD-VMPITWQZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.91, ALogP 6.5, HBA 3, HBD 0, PSA 50.27, QED 0.34
Compound (SMILES): Cc1cc2c(c([N+](=O)[O-])c1)N(C)C(=O)c1cccnc1O2
InChIKey: KYDALGOIRAPGOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.26, ALogP 2.68, HBA 5, HBD 0, PSA 85.57, QED 0.59
Compound (SMILES): Cc1cc(C#N)c2c(c1)Oc1ncccc1C(=O)N2C
InChIKey: WVVQRRCTXQZQNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 265.27, ALogP 2.64, HBA 4, HBD 0, PSA 66.22, QED 0.73
Compound (SMILES): C=CCN1C(=O)c2ccccc2Oc2ccccc21
InChIKey: QANXXCPLBYYJSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 251.29, ALogP 3.63, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCN1C(=O)c2ccccc2Oc2ccccc21
InChIKey: MRBRHCRUXKHKKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 239.27, ALogP 3.46, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(/C=C/c2ccc3ccccc3c2)cc(C)c1O
InChIKey: VWQQBVOUYSNLMV-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 274.36, ALogP 5.33, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1cc(/C=C/c2ccc(C(=O)O)cc2)cc(C)c1O
InChIKey: UCYPNXIEJDLIGN-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.31, ALogP 3.88, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(C)c1O
InChIKey: XGFCFXZNDOSLIL-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.31, ALogP 3.88, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(/C=C/c3ccc4cc(Cl)ccc4n3)cccc2c1)Oc1ccccc1
InChIKey: AAVILCDUPZKHQQ-FMIVXFBMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 450.93, ALogP 7.82, HBA 3, HBD 1, PSA 51.22, QED 0.3
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)n(C)c1=O
InChIKey: YNMUMZXMMNJDIN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.36, ALogP 3.51, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc2c(/C=C/c3ccc4cc(Cl)ccc4n3)cccc2c1
InChIKey: DXMUQWKOVWSCPA-VMPITWQZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 372.86, ALogP 6.17, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccc2)n(C)c1=O
InChIKey: VDDATJOZLCYXHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccc(N(C)C)cc2)n(C)c1=O
InChIKey: VWGBBXVMMXEXDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells (<50% inhibition at 10 uM)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.46, ALogP 3.58, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): CNOC(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KGFJHACCTOSZFH-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.53, ALogP 3.17, HBA 5, HBD 3, PSA 86.46, QED 0.47
Compound (SMILES): CN(C)c1ccc2nc(/C=C/c3cccc4cc(NS(=O)(=O)C(F)(F)F)ccc34)ccc2c1
InChIKey: KBCFJRMIJSNCAY-SOFGYWHQSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 471.5, ALogP 5.89, HBA 4, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KTZXIYPLRZIZDJ-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 629.76, ALogP 5.41, HBA 5, HBD 4, PSA 121.79, QED 0.16
Compound (SMILES): CCC(C(=O)O)n1nc(-c2ccccc2)c2c(C)onc2c1=O
InChIKey: JNSZXQGMBCMJKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 75015 nM (pChEMBL 4.119999885559082)
Descriptors: MW 313.31, ALogP 2.4, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): Cc1onc2c(=O)n(C(C)C(=O)O)nc(-c3ccccc3)c12
InChIKey: PYYSUEWHVPPZSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 76840 nM (pChEMBL 4.110000133514404)
Descriptors: MW 299.29, ALogP 2.01, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccccc3)cccc2c1)C(F)(F)F
InChIKey: VGMFGRCGQUJRPG-MDZDMXLPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.39, ALogP 5.27, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCN1C(=O)c2cc(N)cnc2Oc2cc(C)c(C)cc21
InChIKey: LQQHADUYCCSZCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.33, ALogP 3.05, HBA 4, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(C)c1O
InChIKey: RGSIGQQHMBKCKZ-FPYGCLRLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.3, ALogP 4.04, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JUUBFXIMFOJFOF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35807 nM (pChEMBL 4.446000099182129)
Descriptors: MW 293.71, ALogP 2.43, HBA 6, HBD 2, PSA 120.96, QED 0.66
Compound (SMILES): CN1C(=O)c2cc(N)ccc2Oc2ccccc21
InChIKey: SOZVMXIKFABVBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 240.26, ALogP 2.65, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): CCCCCCSc1nccnc1SC1CN2CCC1C2
InChIKey: TXDSGULNOIWDRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.53, ALogP 3.95, HBA 5, HBD 0, PSA 29.02, QED 0.53
Compound (SMILES): CCCCCCOc1nccnc1SC1CN2CCC1C2
InChIKey: SBDLOKWSNBNUDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): Nc1ccc2c(/C=C/c3ccc4ccc(Cl)cc4n3)cccc2c1
InChIKey: ANTUWCOLVIVCSL-WEVVVXLNSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 330.82, ALogP 5.79, HBA 2, HBD 1, PSA 38.91, QED 0.47
Compound (SMILES): CCCCCCOc1nccnc1O[C@H]1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-KZUDCZAMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Cc1cc(/C=C/c2cccc3ccccc23)cc(C)c1O
InChIKey: VPEHAYYOTWXAAQ-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 274.36, ALogP 5.33, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(/C=C/c3ccc4cc(Cl)ccc4n3)cccc2c1
InChIKey: XAFLJEHXFSAZAZ-VMPITWQZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 408.91, ALogP 5.58, HBA 3, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc4cc(NS(=O)(=O)C(F)(F)F)ccc34)ccc2c1
InChIKey: VNHDARHZIXCZOZ-FNORWQNLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 458.46, ALogP 5.83, HBA 4, HBD 1, PSA 68.29, QED 0.41
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+]#N)c1.F[B-](F)(F)F
InChIKey: XGTKBAOJQKDSQR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 275.72, ALogP 3.01, HBA 5, HBD 2, PSA 105.97, QED 0.82
Compound (SMILES): O=C(Nc1ncc[nH]1)c1cccc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KGLXFRRLZYLFHH-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 615.73, ALogP 5.04, HBA 5, HBD 4, PSA 121.79, QED 0.18
Compound (SMILES): O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: RPQLINAEDRJPQC-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 632.79, ALogP 5.78, HBA 6, HBD 3, PSA 106, QED 0.18
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIKey: JOVNYTZPQVCUIB-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.49, ALogP 3.58, HBA 3, HBD 3, PSA 85.43, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)N1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: YLYMUMKORCFVNX-XLNRJJMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 510.66, ALogP 2.89, HBA 5, HBD 2, PSA 102.58, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C(=O)c2cccs2)cc(C)c1O
InChIKey: UIRSZQKUUOVMOR-AATRIKPKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.34, ALogP 3.97, HBA 3, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(/C=C/c3ccc4ccccc4n3)cccc2c1
InChIKey: KGJVOWMNLZZKMF-DHZHZOJOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 325.37, ALogP 5.26, HBA 2, HBD 1, PSA 50.19, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ccccc4c3)cccc2c1)C(F)(F)F
InChIKey: ATHGVPHRNPUWDL-PKNBQFBNSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.45, ALogP 6.42, HBA 2, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): CCN1C(=O)c2cccnc2Oc2cc(C)cc(C)c21
InChIKey: KBNAVAPRJRYDCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 268.32, ALogP 3.47, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)C(=O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](C(=O)Oc3ccccc3)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIKey: RFXMOIFJLBWXSU-SXDGAXRHSA-N
Target: V-type proton ATPase subunit S1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15904
Assay: Inhibition of V-ATPase-driven proton transport in membrane vesicles derived from chicken osteoclasts (cOc)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.93, ALogP 6.76, HBA 10, HBD 2, PSA 137.82, QED 0.21
Compound (SMILES): Cc1cc(/C=C/c2cccs2)cc(F)c1O
InChIKey: MMQWBBZHPFOLKO-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 234.29, ALogP 4.07, HBA 2, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CCC(c2cc3c(Cl)cccc3s2)CC1
InChIKey: FUQRJICYKKZXOM-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441, ALogP 5.66, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: CTABHCUZJBWUKN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14300 nM (pChEMBL 4.84499979019165)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1CCCC2
InChIKey: FWTOUWIXFUMZEK-JXAWBTAJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 349.48, ALogP 3.88, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): CCS(=O)(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: RKFKEKOQHNIBLU-QNGOZBTKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.62, ALogP 3.82, HBA 4, HBD 2, PSA 82.27, QED 0.59
Compound (SMILES): O=C(O)Cn1nc(-c2ccccc2)cc(NCCc2ccccc2)c1=O
InChIKey: VFHNICOZDPQPCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 68470 nM (pChEMBL 4.159999847412109)
Descriptors: MW 349.39, ALogP 2.65, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: NLAVVHBUSPGVFG-GQAKXHIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 798.98, ALogP 1.71, HBA 10, HBD 8, PSA 247.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: ZBOYMJCDHOSRHS-GUVNKXFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 742.87, ALogP -0.11, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KYHOXCUFGLJBMQ-FDQXRINNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 756.9, ALogP 0.28, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): Cc1cc(CCc2ccc(F)cc2)cc(C)c1O
InChIKey: MMOZIIXKKMXNHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 244.31, ALogP 3.93, HBA 1, HBD 1, PSA 20.23, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3cc(Cl)c4ccccc4n3)cccc2c1)C(F)(F)F
InChIKey: KFXPPIODFLJZJG-CMDGGOBGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 462.88, ALogP 6.47, HBA 3, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CCN1C(=O)c2cc(N)cnc2Oc2cc(C)cc(C)c21
InChIKey: UYUIJOAWTJMMIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 283.33, ALogP 3.05, HBA 4, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(c1)Oc1ncc(N)cc1C(=O)N2C
InChIKey: DGBVNIAUNCJNBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 269.3, ALogP 2.66, HBA 4, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): Cc1cc2c(cc1C)N(C(C)C)C(=O)c1cc(N)cnc1O2
InChIKey: FHJGAWQBOVTBCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 297.36, ALogP 3.44, HBA 4, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C(=O)N2C
InChIKey: CVDPIRBJDQEVMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 239.27, ALogP 3.38, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: CFIIVSLTMJHIQA-NKFKGCMQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.68, ALogP 3.36, HBA 5, HBD 2, PSA 85.51, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: QFTUTAJNKIKFMS-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 238.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CCc1cc(/C=C/c2ccc(C)cc2)cc(CC)c1O
InChIKey: IOSAMLXVFRJCAQ-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 266.38, ALogP 5, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: HVNXFBRCWJSKQC-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 254.33, ALogP 4.19, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): NCC1c2ccccc2-c2c1ccc(O)c2O
InChIKey: YLOTUMWDVNOPBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 227.26, ALogP 2.17, HBA 3, HBD 3, PSA 66.48, QED 0.65
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CC[C@H]1N1CCCC1
InChIKey: RDOAFKQFVDDSKQ-FYYLOGMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against opioid receptor mu using [3H]etorphine as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCN1C(=O)c2cc(N)ccc2Oc2ccccc21
InChIKey: PQQVQZLUXCWJBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 254.29, ALogP 3.04, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): Cc1cc(C)cc(Cc2cnc(N)nc2N)c1
InChIKey: RJRSBERDOBVYQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 228.3, ALogP 1.85, HBA 4, HBD 2, PSA 77.82, QED 0.82
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)N1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: QONDIIHCQNIXAX-PGMHBOJBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.65, ALogP 2, HBA 5, HBD 3, PSA 114.61, QED 0.51
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1NCc1ccccc1
InChIKey: GRFGQRAHQRGNER-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 377.4, ALogP 2.81, HBA 6, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(CCCC(=O)O)c(=O)c1N
InChIKey: DKCUAXSQVSDLSO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 37010 nM (pChEMBL 4.429999828338623)
Descriptors: MW 315.33, ALogP 1.56, HBA 6, HBD 2, PSA 115.28, QED 0.78
Compound (SMILES): CCCN1C(=O)c2ccccc2Oc2ccccc21
InChIKey: OGPOBJPKGVLINB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 253.3, ALogP 3.85, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1CCCC2
InChIKey: KAYBBGOKUMYLEP-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.47, ALogP 4.02, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): Oc1c(O)c(-c2ccccc2)c2c(c1Cl)CCNCC2
InChIKey: UTYGAAJMSHGRCT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.76, ALogP 3.11, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1-c1ccc(O)cc1
InChIKey: NTNWFRQRDDNMJY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 329.44, ALogP 4.13, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): Oc1cccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: VPHDBSKPCLXHJV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.6, ALogP 5.66, HBA 5, HBD 2, PSA 56.17, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)CCC(c1ccccc1)N2Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: OQJYJENHHOZHPV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 442.6, ALogP 5.95, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC)c1
InChIKey: ODEZQIXKNAKLRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.78
Compound (SMILES): NCCc1ccc(O)c(O)c1-c1ccccc1
InChIKey: DAKLNHHLHPIOPS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 229.28, ALogP 2.27, HBA 3, HBD 3, PSA 66.48, QED 0.71
Compound (SMILES): O=C(O)Cn1nc(-c2ccccc2)cc(NCc2ccccc2)c1=O
InChIKey: MFKKUOURNSILHE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity against Aldose reductase 2 obtained from calf lenses
Measurement: IC50 = 48820 nM (pChEMBL 4.309999942779541)
Descriptors: MW 335.36, ALogP 2.61, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccc4cccc(Cl)c4n3)cccc2c1)C(F)(F)F
InChIKey: UKJWCVZWFUYOCL-VQHVLOKHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.88, ALogP 6.47, HBA 3, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ccc(Cl)cc4n3)cccc2c1)C(F)(F)F
InChIKey: YRFSNGDUAYYWPE-VMPITWQZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.88, ALogP 6.47, HBA 3, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc2c(/C=C/c3ccc4cc(Cl)ccc4n3)cccc2c1)C(F)(F)F
InChIKey: CTINILPLIOIULZ-QPJJXVBHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 462.88, ALogP 6.47, HBA 3, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CCN1C(=O)c2cccnc2Oc2cccc([N+](=O)[O-])c21
InChIKey: RUHFIKAUEKLXEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 reverse transcriptase.
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 285.26, ALogP 2.76, HBA 5, HBD 0, PSA 85.57, QED 0.63
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CCc3cccs3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ANQYWJUUKHEXEZ-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 662.92, ALogP 3.1, HBA 9, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CCc3ccsc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: KZFOHIONSNPBFS-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 662.92, ALogP 3.1, HBA 9, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3csc4ccc(Cl)cc34)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: WIWAETJMEYEKLK-AHXSUKCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 733.4, ALogP 4.87, HBA 9, HBD 3, PSA 128.28, QED 0.26
Compound (SMILES): Cc1cc(CCc2cccs2)cc(C)c1O
InChIKey: OBKRPALMDDZEEB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 232.35, ALogP 3.86, HBA 2, HBD 1, PSA 20.23, QED 0.85
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: PGBCLSYOJJBRSJ-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.53, ALogP 0.99, HBA 5, HBD 4, PSA 104.53, QED 0.46
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccoc1
InChIKey: WNEHIZSMNIMSHR-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.42, ALogP 0.52, HBA 5, HBD 4, PSA 114.43, QED 0.51
Compound (SMILES): NCC1c2cc(O)ccc2-c2c1ccc(O)c2O
InChIKey: KQVZVMZWAHAQGC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 243.26, ALogP 1.87, HBA 4, HBD 4, PSA 86.71, QED 0.58
Compound (SMILES): Cc1cc(C)cc(COCC(O)C(c2ccccc2)c2ccccc2)c1
InChIKey: JPPUNFKZEZFACO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.47, ALogP 5.01, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC(=O)NC(COCc1cc(C)cc(C)c1)C(c1ccccc1)c1ccccc1
InChIKey: ADILVWNDEWPECX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.52, ALogP 5.16, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)N1c2ccc(O)cc2CCC1c1cccc(O)c1
InChIKey: DSPKFOXJJPPMJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.59, ALogP 5.3, HBA 5, HBD 2, PSA 73.24, QED 0.51
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2)cc1
InChIKey: SDOVQLQJVRIWQB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 241.29, ALogP 3.2, HBA 3, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): Oc1ccc(-c2c(O)c(O)c(Cl)c3c2CCNCC3)cc1
InChIKey: YXYDGLLKQJKPBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 305.76, ALogP 2.81, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): O=C(CCCN1CCC(O)CC1)c1ccc(F)cc1
InChIKey: OJTNFBDLVWOHKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.33, ALogP 2.25, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: DOMQMNWQZKXZCU-GUVNKXFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 742.87, ALogP -0.11, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KYHOXCUFGLJBMQ-ATVRVZFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 756.9, ALogP 0.28, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: NIANGYNZCVNZKY-ATVRVZFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 756.9, ALogP 0.28, HBA 10, HBD 9, PSA 258.51, QED 0.09
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-SGKWCMOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21