lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCC3)c2O)c1
InChIKey: OGMPGAZSDIOOPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.29, ALogP 4.55, HBA 2, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCCC3)c2O)c1
InChIKey: QUKHNISJVSBBJJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.32, ALogP 4.94, HBA 2, HBD 3, PSA 77.76, QED 0.67
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCCCC3)c2O)c1
InChIKey: JUSLBFDSFUTQKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TC-PTP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.34, ALogP 5.33, HBA 2, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): Cc1nc2ccc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)cn2c1-c1ccccc1
InChIKey: BQTLJTZGAMQFGS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HCT15 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium release
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 430.55, ALogP 4.17, HBA 4, HBD 0, PSA 57.92, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced intracellular calcium release
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-induced intracellular calcium release
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CNYNOIZUSNQQJY-CJYMJSOWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human platelets by platelet aggregation assay in presence of SFLLRN
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 2248.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: SNMOHVSXMUDNPZ-MRCDMFIKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in African green monkey COS7 cells assessed as inhibition of SLIGKV-NH2-induced inositol triphosphate production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2773.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: XTKHFEYWDXRQJV-QLINWGNWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in African green monkey COS7 cells assessed as stimulation of inositol triphosphate production
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2792.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: FZODOLOXYVXCKS-XJHBUOHHSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human neutrophils assessed as inhibition of chemotactic migration of cells towards trypsin/SLIGRL-NH2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 2303.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)[C@@H](C)CC)C(N)=O
InChIKey: JMLUVXHKPBQLOM-DRMJLGPGSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human HT-29 cells assessed as increase in intracellular calcium release
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 856, ALogP 0.47, HBA 11, HBD 10, PSA 335.87, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCOCCOCCNCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1csc(N)n1)[C@@H](C)CC)C(N)=O
InChIKey: VVWZRYNZDJZHRH-PZFROFPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o- cells assessed as increase in MAPK level
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1180.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: KMSCNWHRNILNRJ-JNRWAQIZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63645
Assay: Antagonist activity at rat PAR2 expressed in rat KNRK cells assessed as inhibition of trypsin-induced receptor activation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 796.97, ALogP -1.24, HBA 10, HBD 12, PSA 316.97, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OICKYBUDXYXVQP-JYAZKYGWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63645
Assay: Antagonist activity at rat PAR2 expressed in rat KNRK cells assessed as inhibition of trypsin-induced receptor activation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 656.83, ALogP -2.75, HBA 9, HBD 11, PSA 296.74, QED 0.03
Compound (SMILES): NCCCC[C@H](NC(=O)CNC(=O)Nc1ccc2c(c1)c(CN1CCCC1)cn2Cc1c(Cl)cccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ADEQJSQZZXWZPW-GSVOJQHPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in human NCTC-2544 cells assessed as inhibition of SLIGKV-NH2-induced NFkappaB activation preincubated for 15 to 30 mins followed by SLIGKV-NH2 addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 915.97, ALogP 7.96, HBA 7, HBD 6, PSA 162.62, QED 0.04
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: YHYBLFYAIRQTQG-CDAQVASYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 539.58, ALogP 4.01, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2.O=C(O)C(F)(F)F
InChIKey: DNUGQDABWRSBDP-RJEJWSCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 547.61, ALogP 3.11, HBA 7, HBD 3, PSA 126.43, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: HNZBABFXCINDMI-CDAQVASYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 504.59, ALogP 2.81, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: RSDSFJJWCNSGER-JXVZSMLKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 464.52, ALogP 2.4, HBA 7, HBD 2, PSA 105.93, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: DNQXYXSYYRSQTF-ZIJQNXQSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54800 nM (pChEMBL 4.261000156402588)
Descriptors: MW 564.65, ALogP 3.46, HBA 8, HBD 2, PSA 121.51, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: KJQSWSCZXIBDAD-FECWTRRMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of GST-tagged full length XIAP (unknown origin) assessed as caspase 3/7 reactivation in S-100 cell extract after 4 hrs by fluorescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: OMFRUIQKZQDSRE-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O.Cl
InChIKey: XCYKPEQQDWZDGQ-JCNFZFLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
InChIKey: JEDKMSYDIKXNHS-JCNFZFLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIKey: XXRJWHMVZYDBGX-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 431.54, ALogP 3.42, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: NLXJDNKAIFMMCM-VPRHZQQDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN[C@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: NLXJDNKAIFMMCM-DHIMAAOOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F
InChIKey: YIVFOJWQYGXQNY-SJEIDVEUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 524.46, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)CCc2ccccc21.Cl
InChIKey: HKHFEWGARRMNNW-VENISUPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 526.43, ALogP 3.28, HBA 5, HBD 3, PSA 104.89, QED 0.46
Compound (SMILES): CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: XKBWUSQGKHAUEZ-DQFHVVJASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 524.46, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F
InChIKey: GGXKCOCFMZACLS-QNNMEKCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 512.4, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: POHXLIGBDVISNP-RJEJWSCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 582.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: HLTKYCOLVASTLI-YNPOFHRQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 487.6, ALogP 3.72, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of GST-tagged full length XIAP (unknown origin) assessed as caspase 3/7 reactivation in S-100 cell extract after 4 hrs by fluorescence assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): C[C@H](N)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: RGGHCAOKUXLARQ-CABZTGNLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54200 nM (pChEMBL 4.265999794006348)
Descriptors: MW 261.32, ALogP 0.21, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIKey: SOKAJTVKMHCFIC-NKGQWRHHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 351.45, ALogP 2.26, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(CCc2ccccc2)C1=O.Cl
InChIKey: XXEVCFDBLNIISY-QSVLQNJRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 365.48, ALogP 2.3, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc3ccccc3c2)C1=O.Cl
InChIKey: DAWAWWVJIUXCJI-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIKey: UUUXPUGZNDRYSV-ZQIYAJFXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in MDCK cells using [3H]-serotonin as substrate after 10 mins by scintillation counting
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 370.4, ALogP 3.16, HBA 6, HBD 0, PSA 55.38, QED 0.81
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C[C@@H]3[C@H](C2)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: YMZZEZMOHPNZKY-ZIEJVCCYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 381.48, ALogP 4.75, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: DNBRLXGCVKXLTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 294.31, ALogP 3.64, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: BDADRHKVFGYIRW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 280.28, ALogP 3.25, HBA 4, HBD 0, PSA 56.51, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1
InChIKey: GCCLEHACQGEQIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.4, ALogP 2.85, HBA 4, HBD 0, PSA 53.76, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VDQXIGZGRYCKAE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 247.25, ALogP 3.33, HBA 3, HBD 0, PSA 54, QED 0.66
Compound (SMILES): N#CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VHZDBQAQWIEXCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 305.29, ALogP 3.14, HBA 5, HBD 0, PSA 80.3, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(-c3nnn[nH]3)cc2)oc2ccccc12
InChIKey: CDSSKRNFCDQPBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 290.28, ALogP 2.64, HBA 5, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccccc2c1=O
InChIKey: LPACBRAWRCXZGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): N#CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: SGCWGDJXEREHOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 3.36, HBA 4, HBD 0, PSA 63.23, QED 0.74
Compound (SMILES): N#CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: RMBWWDVYAYUVTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 4.53, HBA 4, HBD 0, PSA 63.23, QED 0.63
Compound (SMILES): CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN
InChIKey: KFSKTWYDIHJITF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 427.91, ALogP 4.12, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIKey: ZZPRSODDIBGQOO-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 365.4, ALogP 3.69, HBA 6, HBD 1, PSA 95.55, QED 0.53
Compound (SMILES): CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
InChIKey: PUIUZHJXBDSQEZ-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 321.39, ALogP 2.97, HBA 6, HBD 2, PSA 83.79, QED 0.6
Compound (SMILES): CCNc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
InChIKey: BATGVEFXCKJLAL-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 307.36, ALogP 2.58, HBA 6, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1
InChIKey: OEDWCZQOHLVVLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 320.33, ALogP 3.23, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): Nc1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIKey: XTBRTNOQECRDLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.3, ALogP 1.85, HBA 6, HBD 1, PSA 81.99, QED 0.6
Compound (SMILES): CN(C)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIKey: ACHIOEUQSPVGQC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.36, ALogP 2.33, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1F
InChIKey: NATHIBVZOPQYLV-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.43, ALogP 4.64, HBA 6, HBD 0, PSA 65.2, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1C
InChIKey: UPHNKBAVAUUPDS-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.47, ALogP 4.81, HBA 6, HBD 0, PSA 65.2, QED 0.44
Compound (SMILES): Cc1cccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)c1
InChIKey: HVLIYQXRRXBLOC-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.44, ALogP 4.8, HBA 5, HBD 0, PSA 55.97, QED 0.46
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIKey: RPZJELRWJSCLHY-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccccc3C#N)nn12
InChIKey: CGRCKKLZJBNJQO-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: FSMJOBXAIHKUIL-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.45, ALogP 4.26, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: OTYPIGVXUNSUDI-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.47, ALogP 3.85, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: VQXGDYJSTNBGQB-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 443.53, ALogP 4.28, HBA 7, HBD 0, PSA 90.11, QED 0.4
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIKey: KFJDSSNUERWGKI-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 429.51, ALogP 3.89, HBA 7, HBD 0, PSA 90.11, QED 0.43
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(N(C)C)nc3)nn12
InChIKey: BDCJPDAAOSEZDQ-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.47, ALogP 3.95, HBA 7, HBD 0, PSA 72.1, QED 0.46
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): CC(C)Nc1ccc2nnc([C@@H](C)c3ccc4ncccc4c3)n2n1
InChIKey: LLYNUJHWODYAPQ-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.41, ALogP 3.64, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4c[nH]c5ncccc45)n3n2)cn1
InChIKey: SWKDQTACIUMMCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.36, ALogP 1.99, HBA 7, HBD 1, PSA 89.58, QED 0.55
Compound (SMILES): C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: NDEVWCAZDRRLOZ-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.38, ALogP 2.55, HBA 7, HBD 1, PSA 89.58, QED 0.54
Compound (SMILES): Fc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: QRFFCWZXJYGMRK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 373.37, ALogP 4.21, HBA 5, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
InChIKey: AWPGEMDEIDCXMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.4, ALogP 3.8, HBA 6, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
InChIKey: XTCOLZQEGQSACV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.4, ALogP 3.8, HBA 6, HBD 0, PSA 79.76, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
InChIKey: NSNLFHBIYLDZLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.38, ALogP 2.66, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2C1=O
InChIKey: WQINSVOOIJDOLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.17, ALogP 0.37, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): CC(C)C[C@@H](C(=O)O)n1cc([C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1
InChIKey: BGVPEVBAWYDRJD-LSQMVHIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 579.66, ALogP 0.86, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): CCC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: WYSWMHFXVFMYFI-CYBMUJFWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 312.44, ALogP 2.73, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-HNNXBMFYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 40829 nM (pChEMBL 4.389999866485596)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: FVCUZJIKIIWHJD-OAHLLOKOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 7821 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.42, ALogP 1.32, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COCCOCc2cc(C)cc(N)n2)c1
InChIKey: RTFXDSAWXAMDCZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 5264 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.38, ALogP 1.99, HBA 6, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COC[C@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-INIZCTEOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 92756 nM (pChEMBL 4.03000020980835)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
InChIKey: BXQXCGJXAWOXHN-MRXNPFEDSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 66959 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.63
Compound (SMILES): Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIKey: ZLWWYKPNQBCOKF-INIZCTEOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 20196 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.59
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-CZUORRHYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 3042 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-XJKSGUPXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 17673 nM (pChEMBL 4.75)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): CC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: BHPQQTACMHYMAH-WZUFQYTHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 202.25, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: LCBSEHSZZUTWLF-SDQBBNPISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.28, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/c1ccccc1)OC2=O
InChIKey: MTPJSRQBSRRKGM-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.3, ALogP 3.97, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C1O/C(=C\Cc2ccccc2)c2ccccc21
InChIKey: BEZYRANPMJKSGR-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 236.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): C=C1OC(=O)c2ccccc21
InChIKey: IWTLIIZTPVRRFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 146.14, ALogP 1.83, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): C=C1OC(=O)c2cc(C)ccc21
InChIKey: KVHRKRHSVKQZIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 160.17, ALogP 2.14, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): C=C1OC(=O)c2ccc(C)cc21
InChIKey: XILMHOQHLRSOBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 160.17, ALogP 2.14, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): C=C1OC(=O)c2c(C)cc(C)cc21
InChIKey: WRSCLRSMKVXXCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 33950 nM (pChEMBL 4.46999979019165)
Descriptors: MW 174.2, ALogP 2.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C=C1OC(=O)c2cc(F)ccc21
InChIKey: QLRMWXMGUWPSQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 164.13, ALogP 1.97, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): C=C1OC(=O)c2cc(OC)ccc21
InChIKey: YZKRPDNBXWLKHF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 176.17, ALogP 1.84, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): C=C1OC(=O)c2cc(C)c(Cl)cc21
InChIKey: AMXNPKDMNQCZHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 194.62, ALogP 2.79, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C/C=C1\OC(=O)c2ccc(OC)cc21
InChIKey: OYYFKLSXFXNCHG-KMKOMSMNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 190.2, ALogP 2.23, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): Oc1ccc(O)c(-c2cn3ccsc3n2)c1
InChIKey: RNSZNZFGNZQNSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in mouse RAW264.7 cells by Griess assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 232.26, ALogP 2.47, HBA 5, HBD 2, PSA 57.76, QED 0.63