lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(S(=O)(=O)/N=C(\NN)Nc2ccc(Cl)cc2)c(S)cc1Cl
InChIKey: PJTZIWQOFDFWRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.33, ALogP 3.21, HBA 4, HBD 4, PSA 96.58, QED 0.21
Compound (SMILES): CCN(c1ccccc1)c1nc(N)nc(NS(=O)(=O)c2cc(C)c(Cl)cc2S)n1
InChIKey: WNHQKPWRNTVPLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 450.98, ALogP 3.66, HBA 8, HBD 3, PSA 114.1, QED 0.49
Compound (SMILES): COc1ccc(-c2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIKey: HFUNGTCBEHVZMT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.59, ALogP 5.84, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CCCCCCCCCOC(=O)c1ccc(O)c(O)c1
InChIKey: UJWFFKWWIZEFRR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase-catalyzed oxidation of L-DOPA substrate by spectrophotometric analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 280.36, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC(C)CC1CC(=O)N(c2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)C1=O
InChIKey: RBEBHTTXTRLDHD-BCXZNTRWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 519.6, ALogP 2.92, HBA 5, HBD 2, PSA 124.09, QED 0.47
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1
InChIKey: FWOWEGODOUCDGO-QPJQQBGISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 401.45, ALogP 1.66, HBA 7, HBD 2, PSA 153.15, QED 0.22
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: QPJYBGJSWXOXED-ODCIPOBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.53, ALogP 1.19, HBA 8, HBD 2, PSA 163.5, QED 0.19
Compound (SMILES): CC1N=NC(c2ccc(S(=O)(=O)NC3SC(=S)NC3=O)cc2)S1
InChIKey: ZXILJSFDVXHSSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 388.52, ALogP 1.98, HBA 8, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: WDCXQMIUZVKFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 454.74, ALogP 6.69, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): CC1=NNC(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: GVOQEMCDLZKQPG-WUKNDPDISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 364.41, ALogP 1.9, HBA 8, HBD 2, PSA 125.24, QED 0.79
Compound (SMILES): Nc1nc(N)c(/N=N/c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)c(O)n1
InChIKey: ICCJTKXQWZHRIO-GHVJWSGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.42, ALogP 1.88, HBA 10, HBD 4, PSA 186.01, QED 0.46
Compound (SMILES): COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@+](C)[O-])c1
InChIKey: VHQVJYKYAGBACO-UDKJZQBVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 662.68, ALogP 7.89, HBA 5, HBD 0, PSA 79.63, QED 0.16
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIKey: SJHZTGDJTIZMSK-KPRDSAADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 632.66, ALogP 7.88, HBA 4, HBD 0, PSA 70.4, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: YGPYJEFIYYPEEE-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 687.14, ALogP 3.48, HBA 7, HBD 3, PSA 158.82, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: LHYXNAGDRPZJLN-XWGVYQGASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.62, ALogP 3.3, HBA 7, HBD 3, PSA 158.91, QED 0.32
Compound (SMILES): CCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: HXQCOCVRUGEICR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: YVQQQWJNOUYSPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): COC(=O)C1Cc2c(cccc2-c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: PPQXGGXAGYPULW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.56, ALogP 5.61, HBA 3, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): O=C(O)C1Cc2cc(-c3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: QUEDIBYBBUOWGZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.53, ALogP 5.52, HBA 2, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3-c3ccsc3)C(=O)CCC2)cc1
InChIKey: CUIPNSQQJJVSFR-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 469.61, ALogP 5.94, HBA 5, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1
InChIKey: WAYYMKPBMLBLMG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 432.48, ALogP 4.12, HBA 6, HBD 2, PSA 113.7, QED 0.53
Compound (SMILES): COc1cccc(C(=N)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: PXQRSWYJPARNEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 980000 nM (pChEMBL 3.009000062942505)
Descriptors: MW 354.41, ALogP 4.74, HBA 4, HBD 2, PSA 70.89, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S)cc1Cl
InChIKey: IKFJHRYQVHARDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 374.88, ALogP 1.57, HBA 8, HBD 3, PSA 114.1, QED 0.7
Compound (SMILES): O=C(O)C1Cc2cc(Oc3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: PIPJSFBWYDVNLK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.53, ALogP 5.65, HBA 3, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): COc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
InChIKey: GREKMFQWMSIASG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.61, ALogP 5.76, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: NKSPYRPIQFVDAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 3.86, HBA 2, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): N=C(S)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: NSFMULMLEMMIOY-RQZCQDPDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 289.33, ALogP 3.41, HBA 3, HBD 3, PSA 57.47, QED 0.35
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: XJYHRRBETQJFJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 15000000 nM (pChEMBL 1.8240000009536743)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CCC1
InChIKey: ZPPYHEMCCVEMIC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 284.36, ALogP 3.4, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): Nc1ccn([C@@H]2CC[C@H](CO)S2)c(=O)n1
InChIKey: LAQKYFKORDKGFD-SVRRBLITSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 227.29, ALogP 0.21, HBA 6, HBD 2, PSA 81.14, QED 0.75
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)C[C@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: PJBUKQBYUYWWMO-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 559.51, ALogP 6.7, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(C)(=O)=O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: SHSSSYXDECJLLL-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 639.73, ALogP 2.29, HBA 9, HBD 3, PSA 184.85, QED 0.26
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NS(=O)(=O)C(F)(F)F)cc3)C(C)C)C(C)C)nc2c1
InChIKey: GNJDAKHXZKAURI-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 723.73, ALogP 3.65, HBA 10, HBD 3, PSA 194.08, QED 0.18
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3Br)ccc2N1c1c(Cl)cccc1Cl
InChIKey: DZNGNORQVUAHBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.2, ALogP 6.66, HBA 3, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: WUNOECMNATXFRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.31, ALogP 5.9, HBA 3, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIKey: WRHKZVFBIZOZCV-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 554.43, ALogP 4.55, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2CCCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: BUGHUSKVWNVUCW-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.51, ALogP 2.12, HBA 4, HBD 2, PSA 107.02, QED 0.64
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3-c3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1
InChIKey: ZLSHBSVYMZHXHG-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 508.58, ALogP 5.78, HBA 6, HBD 2, PSA 113.7, QED 0.31
Compound (SMILES): Cc1cc(S(=O)(=O)/N=C(\NN)NNc2cccc(C(F)(F)F)n2)c(S)cc1Cl
InChIKey: UJSGNXMWDWTENE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 454.89, ALogP 2.48, HBA 6, HBD 5, PSA 121.5, QED 0.16
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: DEJGKDQNTHLAEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.64, ALogP 6.51, HBA 6, HBD 1, PSA 81.01, QED 0.17
Compound (SMILES): Cc1cc(C2=NNC(=O)CC2C)ccc1/N=C1\CCCC(O)=C1Cc1ccccc1
InChIKey: FGQFOOWYVIPTEH-XTCLZLMSSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 401.51, ALogP 5.17, HBA 4, HBD 2, PSA 74.05, QED 0.74
Compound (SMILES): Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIKey: ZWKIRZLOAJEGIY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 401.51, ALogP 4.52, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ALPCPHJLBPNALD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): Clc1nc(-c2ccccn2)cc2ccccc12
InChIKey: GHWUQXJMRBYBND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 2600000 nM (pChEMBL 2.5850000381469727)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CC[C@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: LDXQLWNPGRANTO-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 573.54, ALogP 7.09, HBA 4, HBD 0, PSA 55.2, QED 0.25
Compound (SMILES): CCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: LGGHQISBZXMDCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: XFNCYOGGBYFMJD-QPSGOUHRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 410.88, ALogP 2.44, HBA 6, HBD 2, PSA 129.36, QED 0.23
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: XUYCSWSUVSTTQV-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 497.55, ALogP 3.15, HBA 4, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: ZYNRLEQFTJNNFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.57, ALogP 5.13, HBA 7, HBD 1, PSA 93.9, QED 0.23
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ASJWTFGEQQPABS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal Bovine serum AChE
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.74, ALogP 6.69, HBA 5, HBD 2, PSA 70.15, QED 0.22
Compound (SMILES): Nc1ccn([C@H]2CS[C@@H](CO)C2)c(=O)n1
InChIKey: VZFZUTKQULGQJM-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 227.29, ALogP -0.14, HBA 6, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): Nc1nc(=O)n([C@H]2CS[C@@H](CO)C2)cc1F
InChIKey: TXRGBWZGEKBGBX-PHDIDXHHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.28, ALogP 0, HBA 6, HBD 2, PSA 81.14, QED 0.77
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: OSYZGMFZNVGFEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.7, ALogP 7.42, HBA 6, HBD 1, PSA 81.01, QED 0.15
Compound (SMILES): CNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIKey: ZYUCOMLJCQLLSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 474.56, ALogP 5.34, HBA 6, HBD 1, PSA 81.01, QED 0.26
Compound (SMILES): CCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIKey: VIKLRIJSXPFHQE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.54, ALogP 4.77, HBA 4, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: LMCMDUCNDONQKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): CC(C)Cn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1S
InChIKey: LYABGRNWDJSGCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 500.43, ALogP 4.58, HBA 7, HBD 3, PSA 105.98, QED 0.41
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1
InChIKey: QNURTFDBHAQRSI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 513.38, ALogP 4.81, HBA 4, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): COC(=O)C1Cc2c(cccc2-c2ccc(OC)cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: DTIJMNOQSLLVPR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.59, ALogP 5.62, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CNc3n[nH]c(N)n3)C1=O)C2
InChIKey: WROJQFOZPSGFPR-QRIAGTGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 596.76, ALogP 2.22, HBA 8, HBD 4, PSA 166.41, QED 0.35
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CC(CC(N)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: YCDLHRZCSIDCIF-UVILWRARSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 638.84, ALogP 2.32, HBA 6, HBD 4, PSA 167.35, QED 0.29
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: WUKJUHJWWJVUFY-ATVHPVEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.44, ALogP 3.67, HBA 7, HBD 1, PSA 84.67, QED 0.64
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: HRPDJVVNKMLFLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 558.72, ALogP 7.69, HBA 6, HBD 1, PSA 81.01, QED 0.11
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: MNPIKQZTVMDUBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.64, ALogP 6.52, HBA 6, HBD 1, PSA 81.01, QED 0.16
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1
InChIKey: XTNVLKWVADSCKB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 432.48, ALogP 4.12, HBA 6, HBD 2, PSA 113.7, QED 0.53
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against Equine Butyrylcholinesterase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1
InChIKey: RECNHUSMYYMKKI-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 809.3, ALogP 4.55, HBA 11, HBD 4, PSA 223.18, QED 0.11
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CC(=O)O)C(N)=O)CC(C)C
InChIKey: SWYRNUAFQGFXLQ-PQVJJDQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 937.13, ALogP 0.14, HBA 12, HBD 10, PSA 321.13, QED 0.05
Compound (SMILES): NC(=O)Oc1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: CIYGMYAGCZLPHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.32, ALogP 5.5, HBA 5, HBD 2, PSA 97.55, QED 0.52
Compound (SMILES): CC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: SZGSGJYBCFJTQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.33, ALogP 6.24, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): COC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: NAAVOCGXGLOQSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.33, ALogP 5.83, HBA 5, HBD 1, PSA 71.53, QED 0.48
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)c(C)c1.O=C(O)/C=C\C(=O)O
InChIKey: QLPFKHOPFRSYTQ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 258.32, ALogP 2.93, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): O=C(O)C(CCc1ccccc1)N[C@H]1CCCC2SC[C@@H](C(=O)O)N2C1=O
InChIKey: ZWHXNABGNKHSNF-UIDBIOKJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.48, ALogP 1.57, HBA 5, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: JQLWOLKKQDGAPQ-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 751.26, ALogP 4.76, HBA 9, HBD 4, PSA 196.88, QED 0.15
Compound (SMILES): Nc1nc(=O)n([C@@H]2CC[C@H](CO)S2)cc1F
InChIKey: BAWRQSYFRBPSPK-VDTYLAMSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit the HIV-1 reverse transcriptase in cord blood mononuclear cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 245.28, ALogP 0.35, HBA 6, HBD 2, PSA 81.14, QED 0.79
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)oc2c1
InChIKey: VQGVXSOUZIRJMQ-RNXOBYDBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 606.68, ALogP 3.88, HBA 9, HBD 2, PSA 157.14, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)C(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: XAXAQFYNASOALJ-URORMMCBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 667.79, ALogP 3.06, HBA 9, HBD 3, PSA 184.85, QED 0.24
Compound (SMILES): CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1S
InChIKey: ZEIGFKHEKWOQGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.02, ALogP 3.75, HBA 7, HBD 3, PSA 105.98, QED 0.41
Compound (SMILES): CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S
InChIKey: PQRSEIBCHGAOTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 480.02, ALogP 4.38, HBA 7, HBD 3, PSA 105.98, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GKCBQPXKGNTQKX-UXPWSPDFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.5, ALogP 1.61, HBA 4, HBD 3, PSA 115.81, QED 0.58
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)cc1
InChIKey: DOGQLFXXFWGBFW-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 494.63, ALogP 4.99, HBA 5, HBD 1, PSA 79.31, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VXCPHCADPRIKSP-MOVFUPABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2
InChIKey: UBICYFGZMQMCLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal Bovine serum AChE
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 576.62, ALogP 8.08, HBA 5, HBD 2, PSA 53.08, QED 0.19
Compound (SMILES): COc1cc(OCCCc2c[nH]cn2)ccc1C(C)=O.O=C(O)/C=C\C(=O)O
InChIKey: FYTODMVNNNLGFO-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 274.32, ALogP 2.63, HBA 4, HBD 1, PSA 64.21, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: XOGSXIWBBXMZLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.29, ALogP 3.64, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(F)cc2)c(S)cc1Cl
InChIKey: BLQIVFFECKDLSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 538.41, ALogP 5.06, HBA 7, HBD 3, PSA 105.98, QED 0.3
Compound (SMILES): O=C(/C=C\S)C1CC[C@@H](C(=O)O)C1
InChIKey: AADSFVPFJQPCAI-ATEUGARGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 200.26, ALogP 1.5, HBA 3, HBD 2, PSA 54.37, QED 0.54
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: JVOPERVUZMQBMU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 573.54, ALogP 7.24, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: MKKNBLPTPMOOKE-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 716.82, ALogP 4.11, HBA 9, HBD 4, PSA 196.88, QED 0.16
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: HHXUHEFFENDWNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): CC(=O)c1c(C)cc(OCCCc2c[nH]cn2)cc1C.O=C(O)/C=C\C(=O)O
InChIKey: MWGKTMDMEQFQAW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 272.35, ALogP 3.24, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1C.O=C(O)/C=C\C(=O)O
InChIKey: BIHAAMRCLIWYMV-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 258.32, ALogP 2.93, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(C(=O)O)ccc2o1
InChIKey: VEWLRHAERZKBNU-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 780.26, ALogP 4.07, HBA 10, HBD 4, PSA 222.15, QED 0.14
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1
InChIKey: DKVUUWISXNKBOB-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 794.28, ALogP 4.16, HBA 11, HBD 3, PSA 211.15, QED 0.13
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)oc2c1
InChIKey: ICNRVMVZEPKKKP-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 794.28, ALogP 4.16, HBA 11, HBD 3, PSA 211.15, QED 0.13
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(F)cc2)c(S)cc1Cl
InChIKey: SAYPYIMYLMBFKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 521.96, ALogP 4.54, HBA 7, HBD 3, PSA 105.98, QED 0.32
Compound (SMILES): CCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: JGNWADISBPISID-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 272.35, ALogP 3.4, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1
InChIKey: QANSRACKNFOXFE-RNXOBYDBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 578.67, ALogP 3.59, HBA 8, HBD 3, PSA 151.07, QED 0.29
Compound (SMILES): COC(=O)Cc1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)nc2c1
InChIKey: CZUVKDUJAMDWKZ-WIRXVTQYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 620.7, ALogP 3.81, HBA 9, HBD 2, PSA 157.14, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(C(=O)ON)ccc2o1
InChIKey: DRMWRNTZPGZKCV-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 607.66, ALogP 3.12, HBA 10, HBD 3, PSA 183.16, QED 0.22
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1
InChIKey: XQZBNVDKOIEJHQ-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 387.48, ALogP 4.21, HBA 4, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): CCCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1S
InChIKey: QCIWKCRHSXGAJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 500.43, ALogP 4.73, HBA 7, HBD 3, PSA 105.98, QED 0.39
Compound (SMILES): CCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1S
InChIKey: UOJWUCNSORGZQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 465.99, ALogP 3.99, HBA 7, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)C[C@@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: PJBUKQBYUYWWMO-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 559.51, ALogP 6.7, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: KUMPFBFGBNPMID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against Prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 431.44, ALogP 4.07, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: FGVWGHNCIJAHRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C(C)C)C(C)C)nc2c1
InChIKey: BWCFCLNXSXTLKC-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 655.73, ALogP 2.03, HBA 10, HBD 3, PSA 208.07, QED 0.2
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: GVDLHPVXXPZQOF-LLVKDONJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.35, ALogP 3.82, HBA 3, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): COc1ccccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: NQNGEKBGISIOGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.33, ALogP 5.91, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCOC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
InChIKey: LLOHDKPSKQNASI-SECBINFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 275.31, ALogP 2.12, HBA 4, HBD 2, PSA 79.79, QED 0.89
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: OYFKPUPGRGTQPT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.38, ALogP 3.3, HBA 4, HBD 2, PSA 79.79, QED 0.9
Compound (SMILES): Cc1ccc(-n2cnnc2NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2S)cc1
InChIKey: PUVATWBAZBFXQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 500.01, ALogP 4.57, HBA 7, HBD 3, PSA 105.98, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(Cl)cc2)c(S)cc1Cl
InChIKey: XPRKYESSVNGXIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 520.42, ALogP 4.92, HBA 7, HBD 3, PSA 105.98, QED 0.31