lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: RSGBEHCRTCQOMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.64, ALogP 2.39, HBA 10, HBD 5, PSA 186.39, QED 0.18
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
InChIKey: ZUQBAQVRAURMCL-DOMZBBRYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Tested for the inhibition of recombinant human monofunctional Glycinamide ribonucleotide formyltransferase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.46, ALogP 0.62, HBA 7, HBD 6, PSA 187.5, QED 0.32
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 (60 pm) from dopamine receptor D2 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 (60 pm) from dopamine receptor D2 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIKey: HPQRCMNYRXAPAT-LKAPOUHFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from Escherichia coli OXA1 using ampicillin (40 uM) as a substrate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 299.31, ALogP -0.88, HBA 7, HBD 1, PSA 119.22, QED 0.77
Compound (SMILES): CN(CCc1ccccc1)C(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: RWYRVKCRGAUKIQ-AOLJIALFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 513.68, ALogP 5.72, HBA 3, HBD 2, PSA 74.43, QED 0.4
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@H](COC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)c1ccccc1
InChIKey: MFYHKHMJARAMQL-WDRSWPDNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 627.74, ALogP 5.15, HBA 7, HBD 3, PSA 135.82, QED 0.15
Compound (SMILES): COC(=O)CCC(=O)N[C@H](COC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)c1ccccc1
InChIKey: RVMSLKHCJCQTHA-NOAZDGRDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.75, ALogP 5.37, HBA 7, HBD 3, PSA 135.82, QED 0.18
Compound (SMILES): CCOC(=O)CCC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: JRXYZCFKDGHIAZ-GRYPVRQWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 613.8, ALogP 6.43, HBA 5, HBD 2, PSA 100.73, QED 0.22
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 (0.3 nM) from dopamine receptor D1 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(Br)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZAHWWNVXUBSWJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.43, ALogP 7.14, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RJRBRCCJETZJLT-VHUVHYDGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in HEK293 cells co-expressing CRE-Luc gene assessed as inhibition of forskolin stimulated luciferase activity after 4.5 hrs by luminescence assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2352.78
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QLURDGGBKPAJIO-PDXFEYFSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2324.82
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: KZAXYDRLQGEYNI-ZEWZGCCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 515.65, ALogP 4.35, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): Cc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FEWXOPDQNUMGCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 603.69, ALogP 6.45, HBA 7, HBD 1, PSA 109.66, QED 0.21
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLFJVEHAPQRFDF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 652.16, ALogP 7.35, HBA 7, HBD 1, PSA 109.66, QED 0.17
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SSRRAMNPXQVYMU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 618.7, ALogP 6.1, HBA 8, HBD 1, PSA 122.55, QED 0.21
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OWDDEEYXFQMTKC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 617.71, ALogP 6.7, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): CCc1nc2ccc(N(CC=C(C)C)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ALZKZYQRFDKNDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.71, ALogP 6.47, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IFYLTXNCFVRALQ-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.48, ALogP 2.78, HBA 5, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(I)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NDGDCGDWGLUYKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 547.43, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZJFVHHIWMRMJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.52, ALogP 6.51, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 (60 pm) from dopamine receptor D2 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Oc1ccc(/N=N/c2ccc(Br)cc2)cc1
InChIKey: YEBZABRSUREBDG-CCEZHUSRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.12, ALogP 4.57, HBA 3, HBD 1, PSA 44.95, QED 0.8
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: YNBOYTXJMIRRSS-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.52, ALogP 3.75, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: FKYBDZSZSPXNKE-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 522.62, ALogP 4.59, HBA 5, HBD 3, PSA 130.16, QED 0.24
Compound (SMILES): N#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNRMBXMKXZRBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.56, ALogP 5.97, HBA 3, HBD 0, PSA 36.26, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UDMSYRXZKGVFNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.55, ALogP 7.11, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-AWEZNQCLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1
InChIKey: GMFHJKFOVOFXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 593.64, ALogP 0.14, HBA 12, HBD 6, PSA 228.38, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: QTRPSCXVKWWSNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.62, ALogP -1.87, HBA 12, HBD 6, PSA 261.07, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: ZPMBSIXINYNCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 561.57, ALogP -2.81, HBA 10, HBD 6, PSA 248.18, QED 0.1
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(O)CCCc1ccccc1
InChIKey: IMNXPAFDSNRFEJ-FKMKQNPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 500.68, ALogP 6.4, HBA 3, HBD 3, PSA 74.35, QED 0.32
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.47, ALogP 1.55, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SOXZXITXFAWHRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity at rat serotonin transporter using [125I]RTI-55 displacement.
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 430.55, ALogP 6, HBA 4, HBD 0, PSA 55.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: ZPJQEBKYZLDBKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 572.33, ALogP -1.27, HBA 8, HBD 5, PSA 207.64, QED 0.18
Compound (SMILES): C[C@H](O)c1nccc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIKey: ATNZXIACLONSSN-RQJABVFESA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat Sorbitol dehydrogenase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): CC(CCCCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: HJWDJTOGNAACSO-NVIGMQELSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 484.68, ALogP 7.43, HBA 2, HBD 2, PSA 54.12, QED 0.31
Compound (SMILES): CC(/C=C/CCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: IKKQWXRIVFOFKI-BQNBMFHUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 482.67, ALogP 7.21, HBA 2, HBD 2, PSA 54.12, QED 0.33
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)OCCc1ccccc1
InChIKey: JTZTWVQPZYUTFD-QYEPPTMMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 500.64, ALogP 5.81, HBA 4, HBD 2, PSA 80.42, QED 0.38
Compound (SMILES): Cc1ccc(C(O)c2nc3c(cc2C)CCCCC3)cc1
InChIKey: KLGYQZZTJRHYIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: 5-lipoxygenase inhibitory activity against rat polymorphonuclear leucocytes from female wistar rat, by using 5-HETE.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 281.4, ALogP 4.05, HBA 2, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QVBVXALYRDHJNG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 613.72, ALogP 6.65, HBA 8, HBD 1, PSA 118.89, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: MUIYQCXBTUDWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.41, ALogP -1.92, HBA 10, HBD 6, PSA 267.8, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: KSQZUQOMOBLSQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.33, ALogP -1.11, HBA 8, HBD 5, PSA 207.64, QED 0.21
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(/C=C/C(=O)NC1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-MDZDMXLPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro inhibition of [125I]NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: VDCQRGADIMUOMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 562.56, ALogP -2.98, HBA 11, HBD 7, PSA 260.21, QED 0.08
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O
InChIKey: UFLPIELGAQYNCT-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.58, ALogP 4.18, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2ccnc([C@@H](C)O)n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
InChIKey: ATNZXIACLONSSN-XJFOESAGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat sorbitol dehydrogenase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): CC(O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)O)n3)[C@@H](C)C2)n1
InChIKey: ATNZXIACLONSSN-VTXSZYRJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat Sorbitol dehydrogenase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
InChIKey: LTKOVYPSNBPPDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 378.5, ALogP 3.16, HBA 5, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1
InChIKey: GRMCPBPSVHZQFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 522.57, ALogP 0.63, HBA 11, HBD 5, PSA 199.28, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CNCCNCC(=O)O
InChIKey: CFEYCFUMEMKVLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)NC(=O)C(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CVSZKOWGWJDIKP-ZEWZGCCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 515.65, ALogP 4.55, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): CC(CNCCc1ccccc1)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: JZUOVJILJZOLCD-BEQISFSGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 485.67, ALogP 5.85, HBA 3, HBD 3, PSA 66.15, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LUFYXHLIXORPDM-NQONCEBISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 2362.91
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1
InChIKey: YAZZXCKTXNNNGA-FYWRMAATSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.43, ALogP 5.09, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: NNIIWZOHYYFNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.37, ALogP -1.11, HBA 7, HBD 3, PSA 164.3, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: KLHKBFRCNGCZQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 360.34, ALogP -1.15, HBA 7, HBD 3, PSA 164.3, QED 0.46
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
InChIKey: UIAYVIIHMORPSJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against phosphodiesterase 5 (PDE5) from human platelet
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): CN(C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(CO)Cc1ccccc1
InChIKey: IHMDZOOPBAPCCL-BLZKURPYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 529.68, ALogP 4.69, HBA 4, HBD 3, PSA 94.66, QED 0.37
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)/C(S)=N/C(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: VWANANJKOASALG-ZEWZGCCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.72, ALogP 5.56, HBA 4, HBD 4, PSA 86.71, QED 0.17
Compound (SMILES): O=C(NC(CNC(CO)Cc1ccccc1)Cc1c[nH]c2ccccc12)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: IQESQXIJZBHELF-FQUDURJXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 501.67, ALogP 4.82, HBA 4, HBD 4, PSA 86.38, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CNCC(=O)O)cc2s1
InChIKey: JZBNGCHIHMLCHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.36, ALogP -0.48, HBA 8, HBD 3, PSA 148.68, QED 0.47
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCCNCC(=O)O
InChIKey: MOORPDQWBIMKRR-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.4, ALogP -3.18, HBA 9, HBD 4, PSA 168.77, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNCCNCC(=O)O)s1
InChIKey: CGYXAXAPDQBHTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.37, ALogP -2.61, HBA 9, HBD 5, PSA 176.4, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl
InChIKey: PBTDKUWFKYCPCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 915.79, ALogP -3.03, HBA 16, HBD 8, PSA 398.38, QED 0.05
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)/C(S)=N/CCc1ccccc1
InChIKey: DUIUOFLOFADWKR-QYEPPTMMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 515.72, ALogP 6.59, HBA 3, HBD 3, PSA 66.48, QED 0.18
Compound (SMILES): CC1(C)CC(=O)c2c(ccc3c2C(c2ccc(Cl)cc2)Oc2ccccc2-3)N1
InChIKey: ULQQAJOXIKLWSL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 389.88, ALogP 6.27, HBA 3, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCCNCC(=O)O)cc1Cl
InChIKey: YLHSFXJYJHDYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.89, ALogP -2.16, HBA 8, HBD 6, PSA 210.78, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: VWRWLWPMIWCJFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): CCCc1nc2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HXBKIFWJCZAJHA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 617.71, ALogP 7.22, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): Cc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZCCXMCOHAPWJOK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 638.13, ALogP 7.1, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): CCOC(=O)CCCCCC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: UNVCMBMDJIRDMR-FYHDMBASSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 655.88, ALogP 7.6, HBA 5, HBD 2, PSA 100.73, QED 0.12
Compound (SMILES): Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: KMLNWQPYFBIALN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 343.77, ALogP 3.62, HBA 4, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase in competitive manner with respect to FPP (farnesyl diphosphate) at 0.6 uM FPP and 0.36 uM Ras peptide
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CNCC(=O)O)cc1
InChIKey: IQWRDVFPVZXBSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 316.34, ALogP -0.91, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): COc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: DINWCFBBTDJSMT-SNAWJCMRSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.44, ALogP 3.03, HBA 7, HBD 3, PSA 133.58, QED 0.52
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1
InChIKey: YSFQAQOMUCVTNV-NSHDSACASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-ZHACJKMWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta (PKCdelta)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O
InChIKey: NNROJUAWMZCOPE-ZFWGQPRBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.41, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: RPMBDSNISUTHJR-GFCCVEGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 1.97, HBA 3, HBD 5, PSA 120.1, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: YDHWPDFLAWDXAS-CZZOBQBISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1192.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: ZNBZLZXDILRJJT-CCPZSHQESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 4222.7
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NLZKALOTJRODMG-RWNNLUMNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 2382.81
Compound (SMILES): C[C@@H]1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: PZQCNOKCBJYQHG-MYYSRTQBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.93, ALogP 7.19, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: OCLPHOSZZDWUFZ-JCMHNJIXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 381.48, ALogP 6.12, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): NC1Cc2cccn3ncc(c23)C1
InChIKey: PRZSHWXHGWAKRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]spiroperidol (0.5 nM) in rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 0.76, HBA 3, HBD 1, PSA 43.32, QED 0.64
Compound (SMILES): CCCNC1Cc2cccn3ncc(c23)C1
InChIKey: VYXFGMDFSNPGEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]spiroperidol (0.5 nM) in rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.3, ALogP 1.8, HBA 3, HBD 1, PSA 29.33, QED 0.85
Compound (SMILES): O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21
InChIKey: QQILFGKZUJYXGS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.27, ALogP 3.19, HBA 3, HBD 2, PSA 65.45, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@H](C)CC
InChIKey: JLQHEFJKMUJISI-QUCBMPEKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity for cloned Y2 receptor using [125I]PYY as radioligand
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1221.47
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1Cl
InChIKey: FFKLAKSWWBJFAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 628.09, ALogP 1.08, HBA 10, HBD 6, PSA 233.66, QED 0.17
Compound (SMILES): CCCN(CCC)C1Cc2cccn3ncc(c23)C1
InChIKey: NGFQETPADWIYMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]spiroperidol (0.5 nM) in rat striatal membranes
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.38, ALogP 2.92, HBA 3, HBD 0, PSA 20.54, QED 0.82
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C1CN=C(CCc2ccccc2)S1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CRIJAXYSHKSTJF-MOZVBDIPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.73, ALogP 6.78, HBA 4, HBD 2, PSA 66.48, QED 0.34
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C1NC=C(CCc2ccccc2)S1
InChIKey: IQSWDZUJSSCOIV-GOIOCVGMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 541.76, ALogP 7.16, HBA 4, HBD 3, PSA 66.15, QED 0.28
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O
InChIKey: GFUKFZXSGYDXIF-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.32, ALogP 4.24, HBA 5, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Cl)c1Cl
InChIKey: HQJNWEMVURWPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 662.53, ALogP 1.74, HBA 10, HBD 6, PSA 233.66, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: ILJNEBRGMAWPTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 616.67, ALogP 2.37, HBA 12, HBD 4, PSA 192.82, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CC(=O)O)CC(=O)O)s1
InChIKey: TUIZMJVOYKYPOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.42, ALogP -2.9, HBA 10, HBD 5, PSA 221.98, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNCC(=O)O)cc1
InChIKey: HPQLKEDPRLBGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.32, ALogP -1.38, HBA 5, HBD 4, PSA 138.59, QED 0.49
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12
InChIKey: YMQBLRHAACUVFH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.95, ALogP 3.67, HBA 8, HBD 2, PSA 126.65, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-DBKYNLIOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CN(c1c(C(=O)NO)cnc2ccccc12)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: RAOAFDPXSFVLJD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.48, ALogP 3.37, HBA 7, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type human TTR denominated hormone binding site expressed in Escherichia coli assessed as dissociation constant for second ligand binding event by equilibrium dialysis
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): OB(O)c1cc2ccccc2s1
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 178.02
Compound (SMILES): COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: RSQUIUVSFKAGNM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): O=C1Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2C12CCCC2
InChIKey: XWIUHFACKJAQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 432.59, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.66