lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: UXGYZWVDHKVCAF-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: HPVLXQQLAZVFDW-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.64
Compound (SMILES): CCCCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: DLHLNQHTGXZBBC-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): C=CCc1cc(CCC(=O)OC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: GQBDYMJXXKWGAS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.46, ALogP 2.33, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): C=CCc1cc(CCCCC(=O)OC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: AUKBHEHVTGSWSW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.52, ALogP 3.11, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): CCN1CCc2cccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: GWBJQVOEGZWAOJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: GKQXKYNSXSUMNB-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): OCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QBCRXYXVIXBVGH-PNHWDRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Ability to inhibit calf intestinal adenosine deaminase (ADA); No data
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 282.26, ALogP -2.07, HBA 9, HBD 4, PSA 133.75, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c1
InChIKey: PQQFNXGONTVQLM-RUZDIDTESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.51, ALogP 5.16, HBA 5, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): CCCCCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: UVKVKWNAZYZACY-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)O)cc1)C(CS)Cc1cccnc1
InChIKey: UJAQWYXVAACBLX-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.44, ALogP 2.06, HBA 5, HBD 3, PSA 96.36, QED 0.55
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3c2CCC3)cc1
InChIKey: BOSZYMVYZMPZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 260.34, ALogP 4.03, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)CC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIKey: CHQCGDFSQPEBIO-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.49, ALogP 2.15, HBA 4, HBD 3, PSA 83.47, QED 0.5
Compound (SMILES): O=C(NCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIKey: JOWVPZZRBBRXJM-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 303.4, ALogP 0.78, HBA 4, HBD 3, PSA 83.47, QED 0.51
Compound (SMILES): CC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: WDZSWTMVECINSR-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 225.29, ALogP 1.72, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C([C@@H]1CSC(c2cccnc2)N1)N1CCN(CCCc2ccccc2)CC1
InChIKey: FHKSAMKFFJMXMV-BGERDNNASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.56, ALogP 2.56, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1ccc(-c2ccccc2)cc1.[Na+]
InChIKey: OFYVDKFIDCQBFS-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.55, ALogP 4.33, HBA 4, HBD 3, PSA 83.47, QED 0.39
Compound (SMILES): CC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: ADQANUWWTHCQCN-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 211.26, ALogP 1.48, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: HPZDJXIFUWJBKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.87, ALogP 5.77, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): CC(C)CNC(=O)[C@H](CCC(=O)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
InChIKey: XXRGSFKBMOSNFU-LDVJMBRRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.67, ALogP 1.72, HBA 6, HBD 6, PSA 182.13, QED 0.16
Compound (SMILES): C=CCc1cc(CCC(N)=O)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: QTOHFRVSBTVFQJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 338.45, ALogP 1.64, HBA 3, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: FDTPDCGRDPYHTO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 394.56, ALogP 3.02, HBA 3, HBD 1, PSA 43.78, QED 0.57
Compound (SMILES): C=CCc1cc(CCC#N)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: DVOTYBFGPKGZAC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 320.44, ALogP 2.68, HBA 3, HBD 1, PSA 47.26, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCC3)cc1
InChIKey: OEGAQBIDXGHOKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.9, ALogP 4.48, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(F)C3)cc1
InChIKey: OUWFYTHABPBKTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.83, ALogP 5.03, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1OCc1nc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: YCFBZLLHZKCAMQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 461.52, ALogP 5.28, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)C2CCCCC2)cc1
InChIKey: YRKAWXIPOMLDMY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.49, ALogP 4.8, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CC1c3c(ccc(Br)c3CCN1C)O2
InChIKey: PUNAIHMZORVACK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 360.25, ALogP 4.34, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: JKQPZWDOWPWNQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O=C(NCCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIKey: MVKFFEUJUJVZAY-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 317.43, ALogP 1.17, HBA 4, HBD 3, PSA 83.47, QED 0.38
Compound (SMILES): CN(CCS(=O)(=O)[O-])C(=O)C(CS)Cc1ccccc1.[Na+]
InChIKey: NFCGTYNZDNZORO-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 317.43, ALogP 1.12, HBA 4, HBD 2, PSA 74.68, QED 0.58
Compound (SMILES): CCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: RLJSDKBGJFDFJA-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC(C)C(OC(=O)NCC(=O)C(=O)NCc1cccs1)C(C)C
InChIKey: ABQJZYDEFXTFBB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.45, ALogP 2.34, HBA 5, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(NCCS(=O)(=O)[O-])[C@H](CS)Cc1ccccc1.[Na+]
InChIKey: JOWVPZZRBBRXJM-MERQFXBCSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 303.4, ALogP 0.78, HBA 4, HBD 3, PSA 83.47, QED 0.51
Compound (SMILES): CCOC[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIKey: BCRDOIMCNBBVGM-IBGZPJMESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 430.57, ALogP 3.52, HBA 6, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1ccccc1.[Na+]
InChIKey: XPASGODWLKZROE-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.48, ALogP 2.34, HBA 4, HBD 3, PSA 83.47, QED 0.52
Compound (SMILES): CCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: CXGNADHMTVMSMN-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 211.26, ALogP 1.48, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: JKYXBRQGOLJYPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.93, ALogP 4.87, HBA 4, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): C=CCc1cc(CCC(=O)NC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: SMXNLJJCTDDAFT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 352.48, ALogP 1.9, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): CCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: VNJVDPRFGIWXFI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)[O-])c1)C(CS)Cc1ccccc1.[Na+]
InChIKey: PKROUAQDIXODFK-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 351.45, ALogP 2.66, HBA 4, HBD 3, PSA 83.47, QED 0.55
Compound (SMILES): Clc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: XHEZUEUUXQZLJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP 6.12, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIKey: XOWMWHDYXOHIHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: PCGXWSCASZVBJT-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.33, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: NROFNXMIPRUFIY-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: VAQBLDJCKUZCTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 352.87, ALogP 5.47, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])c2ccccc12)C(CS)Cc1ccccc1.[Na+]
InChIKey: QIUXALDIIDJRNF-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 401.51, ALogP 3.81, HBA 4, HBD 3, PSA 83.47, QED 0.43
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIKey: ZEXKREHQAIROAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.84, ALogP 5.46, HBA 2, HBD 0, PSA 17.82, QED 0.57
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIKey: GIWZTQFUECPCLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 288.39, ALogP 4.81, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1c(Br)cc(Br)c(O)c1-3
InChIKey: RAIOTDNIRNEUDH-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.12, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(Br)c(O)c1-3
InChIKey: LOSIOYLXOVSGIE-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1c(Br)ccc(O)c1-3
InChIKey: YDXYUMUNNLVNQU-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 8611 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc(Br)c(CC2c3c(O)ccc(Br)c3CCN2C)c1
InChIKey: IQBSBUKJNHJCGU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 441.16, ALogP 4.7, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): C=CCc1cc(CCCCCC(=O)OC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: XRZORRQLEUYYNV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.54, ALogP 3.5, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): CC(=N)NCCSC[C@@H](N)C(=O)O
InChIKey: KQPLTXABUXNVDD-ZCFIWIBFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 205.28, ALogP -0.28, HBA 4, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIKey: PVETUCWAJULHIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 318.42, ALogP 4.82, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CC(=N)NCCSCC[C@@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-SSDOTTSWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1c(Cl)ccc(O)c1-3
InChIKey: SZKXJANEEVRYQY-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 285.77, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCc2c(Br)ccc(O)c2C1Cc1cc(OC)ccc1Br
InChIKey: BZIBNCUWDSRNQB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 469.22, ALogP 5.48, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCN1CCc2c(Br)ccc(O)c2C1Cc1cc(OC)ccc1Br
InChIKey: OIDAOTIYTAARMN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 455.19, ALogP 5.09, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): CC(C)CC(CS)C(=O)NCCS(=O)(=O)[O-].[Na+]
InChIKey: RNOPEGFLXJTACK-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 269.39, ALogP 0.58, HBA 4, HBD 3, PSA 83.47, QED 0.47
Compound (SMILES): O=C(NCCS(=O)(=O)[O-])C(CS)Cc1ccc([N+](=O)[O-])cc1.[Na+]
InChIKey: JONMOVQQSBKPGZ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.4, ALogP 0.69, HBA 6, HBD 3, PSA 126.61, QED 0.27
Compound (SMILES): COc1ccc(NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IJTQUXKLUPYVCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.72, ALogP 3.11, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC(=N)NCCCS(=O)(=O)C[C@H](N)C(=O)O
InChIKey: MODUAZXALHCQIK-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.31, ALogP -1.21, HBA 5, HBD 4, PSA 133.34, QED 0.25
Compound (SMILES): CC(=N)NCCCOC[C@H](N)C(=O)O
InChIKey: KJLNWMNPFJEDOK-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP -0.61, HBA 4, HBD 4, PSA 108.43, QED 0.25
Compound (SMILES): Cc1nc2ccccc2nc1O
InChIKey: BMIMNRPAEPIYDN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1ccc([N+](=O)[O-])cc1.[Na+]
InChIKey: WPZJIYUHOQQDGQ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.45, ALogP 2.57, HBA 6, HBD 3, PSA 126.61, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: FUKLJLAWEQBGGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.28, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NNc2ccc(Cl)cc2)cc1
InChIKey: TZJTVKHEWKAGEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human prostaglandin G/H synthase 2 in ECV-304 cells measured by the presence of PGE-2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 276.72, ALogP 3.11, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): Oc1nc2ccccc2nc1Cc1ccccc1
InChIKey: XEVRCXXOIPCZGJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.27, ALogP 2.93, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: TZASTBIDWCFCGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 586.69, ALogP 6.36, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): COc1cc2c(cc1O)CC(C)C2=O
InChIKey: HIQOGHGGZYIFQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 192.21, ALogP 1.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O
InChIKey: MBLDQRABHNWQEI-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined
Measurement: Ki = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 462.61, ALogP 3.19, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1
InChIKey: WRWPPGUCZBJXKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 110.13, ALogP 2.13, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COc1ccc([P@@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-BJLXPSRBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCOCCOc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OATYFBJQDLKLNJ-SMWWQBHQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 516.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): c1ccc2c(c1)ccn2Nc1ccncc1
InChIKey: YFXZWVUZIPQSKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 209.25, ALogP 2.91, HBA 3, HBD 1, PSA 29.85, QED 0.7
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIKey: IARSTPOJFNVRTE-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.13, ALogP 5.28, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NO)cc1
InChIKey: SFSSMGSFESHVQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 151.16, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2)cc1
InChIKey: JWLKPHOMARIZAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibition activity against 5-LO of the whole cell in vitro in rat.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCOc1cc2c(cc1OCC)C(=O)C(C)C2
InChIKey: ANVLUJVUZOJZJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 234.29, ALogP 2.86, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: WIDCNHYWIDRDSO-NSOVKSMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined.
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 524.68, ALogP 4.62, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): Cc1cccc2c1CC(C)C2=O
InChIKey: ZDCQKZOFWPDZHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 160.22, ALogP 2.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COc1ccc([P@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-WRHNGFHOSA-N
Target: Amphiregulin (SINGLE PROTEIN), Homo sapiens
UniProt: P15514
Assay: In vitro amphiregulin shedding inhibition
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): COc1ccc([P@@](=O)(OCCF)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: KFUADVZPCULIED-KWMCUTETSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 408.37, ALogP 2.43, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)C(=O)C(C)C2
InChIKey: WHEBWOWRTSFQQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 192.21, ALogP 1.78, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C)C2
InChIKey: DRWBHZSJKUMHGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccccc2)cc1
InChIKey: QPCKNQVICWJWJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 270.33, ALogP 1.84, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
InChIKey: ODUKWYWEUZJFKM-HNNXBMFYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq DNA polymerase by TRAP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: UPGOYGICVAIMSE-CLOONOSVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)NS(=O)(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XONYCBGQLPOOHV-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 502.04, ALogP 3.51, HBA 6, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)NS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BYSACIMZJPDRSE-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.97, ALogP 2.08, HBA 6, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COc1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: OLLIUPXULGNHBZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.28, ALogP 2.92, HBA 4, HBD 1, PSA 39.08, QED 0.76
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Janus kinase 1
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
InChIKey: ODUKWYWEUZJFKM-OAHLLOKOSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq DNA polymerase by TRAP assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 481.48, ALogP 4.78, HBA 6, HBD 2, PSA 97.79, QED 0.35
Compound (SMILES): NNC(=O)c1ccc2ccccc2c1
InChIKey: RARLPRMZJNIQGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 186.21, ALogP 1.44, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): NC(=O)c1ccc2ccccc2c1
InChIKey: JVXXKQIRGQDWOJ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (DE3) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 171.2, ALogP 1.94, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BTADMPSPCKEPPQ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 559.13, ALogP 5.28, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
InChIKey: RZUMCHZLGMPYLF-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined in vitro
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.74, ALogP 1.6, HBA 7, HBD 4, PSA 171.79, QED 0.21
Compound (SMILES): CCCN(c1ccncc1)n1c2ccccc2c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: KUKSICQKSBGDSV-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 301.39, ALogP 4.87, HBA 3, HBD 0, PSA 21.06, QED 0.54
Compound (SMILES): CCCN(c1ccncc1)n1cccn1.O=C(O)/C=C/C(=O)O
InChIKey: BOUBQAHEWYSCCH-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 202.26, ALogP 1.96, HBA 4, HBD 0, PSA 33.95, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc2c(c1)cnn2Nc1ccncc1
InChIKey: AMAFHSJSCNHJAA-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 210.24, ALogP 2.31, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): CCCN(c1ccncc1)n1ncc2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YSSNAKHTYQUUHB-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.32, ALogP 3.11, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Nc1ccc(C(=O)NO)cc1
InChIKey: DKGYBSPSUUVQRL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 18402 nM (pChEMBL 4.739999771118164)
Descriptors: MW 152.15, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.31
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc2c(c1)c1ccccc1n2Nc1ccncc1
InChIKey: VFLCTSVVOXXGMD-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.31, ALogP 4.06, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): CCCN(c1ccncc1)n1cc(C(C)=O)c2ccccc21
InChIKey: DFZMRCICMFOMSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 293.37, ALogP 3.92, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CCCN(c1ccncc1)n1cc(C#N)c2ccccc21
InChIKey: JWHRWJZJTWFYRA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.34, ALogP 3.59, HBA 4, HBD 0, PSA 44.85, QED 0.73
Compound (SMILES): COc1cc(C)cc(OC)c1OC
InChIKey: KCIZTNZGSBSSRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 182.22, ALogP 2.02, HBA 3, HBD 0, PSA 27.69, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnn(Nc2ccncc2)c1
InChIKey: LACNYBMZWJBWCU-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 160.18, ALogP 1.15, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
InChIKey: NRYPFPIXIULNBI-OWHBQTKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined in vitro
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 659.81, ALogP 3.03, HBA 7, HBD 4, PSA 171.79, QED 0.14
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: OVJXCZLLFSJYDS-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease was determined
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 639.78, ALogP 2.38, HBA 8, HBD 4, PSA 181.02, QED 0.17
Compound (SMILES): CCCN(c1ccncc1)n1cc(CC)c2ccccc21
InChIKey: KHGNFQVPPCBUSI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 279.39, ALogP 4.28, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCOCCOc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: OATYFBJQDLKLNJ-QGFSVNGOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.45, ALogP 3.82, HBA 6, HBD 2, PSA 97.33, QED 0.2
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33