lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2c(=O)n1O
InChIKey: URXMQPMLTVUBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1
InChIKey: JQNHXIBBQPRXPC-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 519.43, ALogP 3.96, HBA 7, HBD 3, PSA 110.17, QED 0.33
Compound (SMILES): CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UBVOJPDDTVFNFJ-HSUXUTPPSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 147.17, ALogP -1.99, HBA 4, HBD 3, PSA 63.93, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3ccccc3Cl)n2)cc1
InChIKey: OXSJNGDTLSLRIV-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.99, ALogP 3.3, HBA 7, HBD 3, PSA 110.17, QED 0.36
Compound (SMILES): COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: RZHAEOSLBJVDFX-XWHHLFAASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 579.51, ALogP 2.35, HBA 11, HBD 6, PSA 216.99, QED 0.17
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1
InChIKey: SEEUCPCGYOYCBH-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.56, ALogP 3.59, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N(C)[C@H](C)[C@@H](O)c3ccccc3)ccc21
InChIKey: UMIXGCZCYBSETE-MZNJEOGPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.51, ALogP 5.4, HBA 3, HBD 2, PSA 57.5, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: QFZRIHTWGOJQSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.3, ALogP 1.82, HBA 3, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): CC(Cc1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZVEBHLSZMHLUQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.9, ALogP 6.23, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(Cc1ccc(F)cc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WUINLOIQUYNPRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1ccc(CC(C)N(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CWXRXILRVRBHNJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O
InChIKey: MOKFNCWYQXNBBY-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.46, ALogP 2.73, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CC)c1=O
InChIKey: CHBQGXAYJRZXCQ-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): N#CC(C#N)=C(O)c1cc(O)c(O)c(O)c1
InChIKey: VSCANEKTHPFSLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.17, ALogP 1.12, HBA 6, HBD 4, PSA 128.5, QED 0.32
Compound (SMILES): Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: ASCMECNMFUDJPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 736.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 227.61, ALogP 0.16, HBA 5, HBD 3, PSA 101.11, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NROYJBQQKRDBOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 279.64, ALogP 0.16, HBA 7, HBD 2, PSA 105.8, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XUGHCVWAIHDURA-KADXFBGESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 734.56, ALogP 7.74, HBA 6, HBD 0, PSA 81.58, QED 0.14
Compound (SMILES): CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(Cc1ccccc1)c1ccccc1
InChIKey: HYZNDDWYTHIDIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity tested against Human Neuropeptide Y2 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 6.93, HBA 2, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: UNTOMAYRJHGHHU-WBAJSIRJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 691.49, ALogP 8.33, HBA 7, HBD 1, PSA 83.19, QED 0.13
Compound (SMILES): CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NXAMGJRLSKEHIL-IBNRHXGOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 709.48, ALogP 8.28, HBA 7, HBD 1, PSA 83.19, QED 0.12
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O
InChIKey: JZBGORFEKBLOPF-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 398.46, ALogP 2.43, HBA 8, HBD 0, PSA 80.28, QED 0.64
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)OC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AXOFNMUYIHBQIG-HSMZZXILSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 749.52, ALogP 7.18, HBA 9, HBD 0, PSA 98.37, QED 0.09
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)NCCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AXBSORLKLUGMEI-OUADDPIDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 806.62, ALogP 7.15, HBA 9, HBD 1, PSA 110.4, QED 0.07
Compound (SMILES): CCNC(=O)Cn1c(=O)n(C2CCN(CC[C@@H](/C(CN(CC)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: XTUKHLMHDAVVDE-HAWKBGDOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 776.59, ALogP 7.53, HBA 8, HBD 1, PSA 101.17, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(N)=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LZETVSMMDKRIBU-UVIULGBXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I][MePhe]-NKB as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 748.54, ALogP 6.88, HBA 8, HBD 1, PSA 115.16, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O
InChIKey: CWNMDMYGRVHXDR-KQYNXXCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity towards purified recombinant human placental S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 265.23, ALogP -1.77, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: VEJNSCPITNXOAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.36, ALogP 1.37, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: FRPJGTNLZNXQEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand assay (DRD4.7)
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: IMEHGFVLYXZUAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.59, ALogP 0.49, HBA 6, HBD 2, PSA 118.23, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OKJSDNLDCTVRPM-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 725.84, ALogP 2.81, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: HFBOFILREKLDAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.51, ALogP 2.66, HBA 5, HBD 3, PSA 135.43, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: WDPUKCRMRKFUHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 517.48, ALogP 2.62, HBA 5, HBD 3, PSA 135.43, QED 0.33
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: WIPFLAIFCHZLJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 356.28, ALogP 0.99, HBA 6, HBD 2, PSA 115.04, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1
InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.38, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: SYBRGUHLESAOBM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory concentration against Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 537.71, ALogP 6.39, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: KGKDDSYRBQOMLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 295.38, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: NHLAELFPWRAGHL-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 724.31, ALogP 3.19, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)c1
InChIKey: YNNVWEQXPMIAIP-OIFRRMEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: KTWWZCFNAMULCW-OIFRRMEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(C(F)(F)F)cc21
InChIKey: HMGZRIYJGAGANE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 262.25, ALogP 2.55, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: KAWSTPLVSKOAGD-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 254.37, ALogP 2.65, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCCO3
InChIKey: LCJLJRDYLZEDEL-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 232.33, ALogP 1.72, HBA 3, HBD 1, PSA 38.49, QED 0.84
Compound (SMILES): Cc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: KGLKDEULNFYNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.4, ALogP 3.39, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: LXTUIXZKXFFKAT-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 757.86, ALogP 3.55, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCO3
InChIKey: OBQZQQHWYDPMDY-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Functional activity against human 5-hydroxytryptamine 2C receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 218.3, ALogP 1.33, HBA 3, HBD 1, PSA 38.49, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: MWDZHASMPATZME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C#CCC(Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FVYBFRCALRJYHO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.42, ALogP 1.37, HBA 6, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: TVGKTMDQLDJGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.37, ALogP 4.1, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
InChIKey: VNQURRWYKFZKJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCCC3)cc2)C(=O)NO)cc1
InChIKey: VKCIBOBTIOCYLR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.62, ALogP 3.23, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): O=C(N[C@@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 2 isozyme
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): O=C([O-])C[C@]1(O)CCC[C@H](/C=C/C(O)CCCCc2ccccc2)C1.[Na+]
InChIKey: MJGHSHZZATUGPV-AQALUVCDSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibitory activity against LTB4 receptor in human neutrophil membranes using [3H]- LTB4 as radioligand
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.47, ALogP 3.71, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C=O
InChIKey: RIWYYSANHUHQRG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.85, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccc(N)cc1
InChIKey: KLJLVCKIKCKKEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.28, ALogP 2.62, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1O
InChIKey: CRTPJJNXJPKDEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZUM4
Assay: Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase was determined in rat intestine
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from Caco-2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: WKHHTMXHSFWCIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by avian c-Src tyrosine kinase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 2.97, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2=NOC(CN3CCCCC3=O)C2)CC1
InChIKey: JAUBBRVLQJATCN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1D adrenergic receptor
Measurement: Ki = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.55, ALogP 2.75, HBA 6, HBD 0, PSA 57.61, QED 0.69
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS analysis
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 9438 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV NS3/4a protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(CC)cc2F)cc1F
InChIKey: YMJWWFSMUSMMFX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 701.8, ALogP 6.55, HBA 7, HBD 3, PSA 139.26, QED 0.14
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIKey: YADAAFDDAMXDEJ-FMIVXFBMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.46, ALogP 2.9, HBA 7, HBD 0, PSA 71.05, QED 0.63
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GJODKCLLKMWGDQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.58, ALogP 1.5, HBA 7, HBD 2, PSA 135.99, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: GONBGRAZGKAXAL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 649.75, ALogP 5.56, HBA 8, HBD 3, PSA 148.49, QED 0.19
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: QFAPNJQECYOFGS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(CCC)c1=O
InChIKey: ZPJUNXOZGNTJJS-DHZHZOJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O
InChIKey: NVGOUBIJVPSVSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): CC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: VHYUYQHTMPWAPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M3) in Rat Submaxillary Gland
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
InChIKey: LUHJAOVICRNTRC-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase enzyme (NEP).
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 291.41, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCC4CC4)cc3F)c(=O)c2c1
InChIKey: NPBJGLQTLJRBIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 635.72, ALogP 5.17, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: COFPUUSXDAODDA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 691.83, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
InChIKey: YZRHNUCZSNUXFT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 679.81, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: RGTVFBJQARSWHO-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 543.75, ALogP 4.09, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): O=C1NCN(c2cccc(Br)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: AVSGXJXRFGUGTJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.39, ALogP 4.63, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C1NCN(c2cccc(F)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: CAJFOZGSDFEZSJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPLGVMIJHPJLRA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.43, ALogP 3.07, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of human placenta expressed as Ki
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): Cc1c2cc(c(C)[n+]1-c1ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)CCCCCCCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UTVSLTWGWRNBMS-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.75, ALogP 3.71, HBA 7, HBD 2, PSA 135.99, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NKVYJIUBXBSTFE-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.65, ALogP 2.86, HBA 7, HBD 2, PSA 135.99, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UUUJIJRPADHFGP-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.67, ALogP 3.6, HBA 7, HBD 2, PSA 135.99, QED 0.3
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: XDNNQWBDYFHHSY-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor VIIa complex (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.97, ALogP 2.26, HBA 8, HBD 6, PSA 189.21, QED 0.14
Compound (SMILES): C[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIKey: FBPHTHKZWFXRBN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic acetylcholine receptor M4 in NG 108-15 Cell
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 338.43, ALogP 3.07, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Oc1ccc2[nH]cc(/C=N/Nc3ncc[nH]3)c2c1
InChIKey: JQSXLHFJQDVRNF-FRKPEAEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 241.25, ALogP 2.04, HBA 4, HBD 4, PSA 89.09, QED 0.42
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1
InChIKey: SQIUCETXNXHTSW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase enzyme (NEP).
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.37, ALogP 2.25, HBA 3, HBD 2, PSA 72.39, QED 0.45
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel by manual patch-clamp electrophysiology
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XUXCOWLSMHJSSY-OTQGITMZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards Endothelin B receptor in human girardi heart cell membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 585.77, ALogP 3.58, HBA 5, HBD 5, PSA 143.63, QED 0.26
Compound (SMILES): CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus avian N9 neuraminidase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.42, ALogP 1.84, HBA 5, HBD 4, PSA 110.1, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDAIEWMPSNKUEP-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.71, ALogP 3.17, HBA 7, HBD 2, PSA 135.99, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: VCHDSLCNSXYYJG-QFIPXVFZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 621.17, ALogP 3.23, HBA 9, HBD 5, PSA 167.88, QED 0.06
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JWBVNSRNJDQUGY-NAKRPHOHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 601.77, ALogP 3.57, HBA 6, HBD 4, PSA 164.89, QED 0.23
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: FWXCUAOXNVYRPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to activate estrogen receptor 1-mediated transcription.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.3, ALogP 3.1, HBA 5, HBD 3, PSA 82.28, QED 0.79
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase enzyme (NEP).
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): CCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LZBDEPUGFFURHL-JIJGDNSHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity rowards Endothelin B receptor in human girardi heart cell membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 666.68, ALogP 4.67, HBA 5, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: ULSUXBXHSYSGDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CCc1ccccc1)CC(=O)NO
InChIKey: SXXYGGYNEUHILZ-ANYOKISRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.56, ALogP 1.17, HBA 6, HBD 4, PSA 133.83, QED 0.28