lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C alpha C1b domain
Measurement: Ki = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1cccnc1Oc1ccccc1
InChIKey: HDOZBMYXJGDRHJ-NDEPHWFRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.63, ALogP 5.75, HBA 5, HBD 3, PSA 117.62, QED 0.23
Compound (SMILES): N#Cc1c[nH]c2ccccc12
InChIKey: CHIFTAQVXHNVRW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 142.16, ALogP 2.04, HBA 1, HBD 1, PSA 39.58, QED 0.6
Compound (SMILES): O=S(=O)(O)c1ccc2c(c1)nc(O)c1cc(F)ccc12
InChIKey: QVLLIIKSJSAYEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 293.28, ALogP 2.48, HBA 4, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): Nc1ccc2c(c1)nc(O)c1cc(N)ccc12
InChIKey: MDTCBXNMVJATBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 225.25, ALogP 2.26, HBA 4, HBD 3, PSA 85.16, QED 0.4
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C#N)OCO3)c1Cl
InChIKey: LAJWTDLCTDQOJG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 466.88, ALogP 3.35, HBA 9, HBD 2, PSA 143.55, QED 0.58
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN(C)C)C(=O)NC)P(=O)(O)O
InChIKey: NPGIKLABPLFEHG-SOUVJXGZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.48, ALogP 0.48, HBA 5, HBD 5, PSA 131, QED 0.28
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIKey: JGALCNDBIKCRNM-HZCBDIJESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 576.73, ALogP 3.62, HBA 10, HBD 2, PSA 131.5, QED 0.34
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIKey: LGMDJFPPNVPECO-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.7, ALogP 4.56, HBA 10, HBD 2, PSA 123.66, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: IHEQQWPXFXNIGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.38, ALogP 3.99, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(N)=O)c1
InChIKey: NJFUCLJMONYZBN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 500.94, ALogP 2.87, HBA 9, HBD 3, PSA 162.85, QED 0.42
Compound (SMILES): COc1cc(OC)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)O)c1
InChIKey: XJXZHZNBOKRBON-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 501.93, ALogP 3.47, HBA 9, HBD 3, PSA 157.06, QED 0.42
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1670 nM (pChEMBL 5.7769999504089355)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: AAVVJYRIFZWOQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.42, ALogP 4.69, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nccc(-n2ccnc2-c2ccccc2)n1
InChIKey: JEONYQRJFFVSNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 327.39, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): O=S(=O)([O-])c1ccc2c(c1)nc(O)c1cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIKey: LNHBBFVZQKARTH-UHFFFAOYSA-L
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.35, ALogP 1.59, HBA 6, HBD 3, PSA 141.86, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(O)c1cc(F)ccc12
InChIKey: GYVJOGVOINMSIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 271.25, ALogP 3.02, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)NCc2ccccc2)c1Br
InChIKey: YERLCYSKOWRFNL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.34, ALogP 3.54, HBA 6, HBD 2, PSA 101.3, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(CCCCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: PHRQMESSDBNKLU-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.08, ALogP 5.97, HBA 4, HBD 2, PSA 100.54, QED 0.26
Compound (SMILES): CC(C)c1ccc2c(CCCCCS(=O)(=O)Nc3ccccc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: HIOSSIKMKZHRLP-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.63, ALogP 5.32, HBA 4, HBD 2, PSA 100.54, QED 0.31
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIKey: RCGLZCPMWOMFGZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity towards Angiotensin II type 1-AT1 receptor determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rabbit aorta membrane.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIKey: CDOWRMOHWAEIPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity towards Angiotensin II type 1-AT1 receptor determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rabbit aorta membrane.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): COC(=O)c1cc(OC)cc(OC)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: WGQYSLYCRPURSK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515.95, ALogP 3.55, HBA 10, HBD 2, PSA 146.06, QED 0.43
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIKey: HCTWUCUPSFYQBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity towards Angiotensin II type 1-AT1 receptor determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rabbit aorta membrane.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.49, ALogP 3.98, HBA 7, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: SYCOUEQDKJKTQR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 472.34, ALogP 3.87, HBA 7, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2C(=O)O)c1Br
InChIKey: ZBFZAVXSCOSZFU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 486.33, ALogP 3.56, HBA 7, HBD 3, PSA 138.6, QED 0.48
Compound (SMILES): COC(/C=C/c1ccccc1)=C1C(=O)C(OC)=C(OC)C1=O
InChIKey: KXRUALBXWXRUTD-MDZDMXLPSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.31, ALogP 2.26, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CYUMNDVYHILLEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity towards Angiotensin II type 1-AT1 receptor determined as its ability to displace 125I-Sarl,Ile8-AII from the receptor expressed in rabbit aorta membrane.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.5, ALogP 4.59, HBA 6, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: RLVCBYBGVBOVFV-HZCBDIJESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 483.62, ALogP 4.6, HBA 8, HBD 1, PSA 85.33, QED 0.44
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C alpha C1b domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): COc1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: RGQCKSICTLMEDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.39, ALogP 4.08, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UCZAVAIIJNHGIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.47, ALogP 4.76, HBA 3, HBD 1, PSA 69.97, QED 0.75
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: VMSGLMJNCOIKRS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.42, ALogP 5.37, HBA 6, HBD 2, PSA 101.3, QED 0.46
Compound (SMILES): CCCCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: BUPZNIYUBICILZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.42, ALogP 5.2, HBA 6, HBD 2, PSA 101.3, QED 0.44
Compound (SMILES): CC(C)c1ccc2c(CCCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: ATMFASIDIWPIIP-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.05, ALogP 5.58, HBA 4, HBD 2, PSA 100.54, QED 0.3
Compound (SMILES): CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: CKGAGBBZFWXHSR-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.02, ALogP 5.19, HBA 4, HBD 2, PSA 100.54, QED 0.43
Compound (SMILES): CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccccc3)cc(C(=O)O)c-2cc1
InChIKey: QFSPSYBWCGPXGH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.52, ALogP 4.99, HBA 3, HBD 2, PSA 83.47, QED 0.55
Compound (SMILES): COc1ccccc1Nc1nccc(-n2ccnc2-c2ccccc2)n1
InChIKey: OXEHMUYZPDSYHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.39, ALogP 4.08, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): O=C(O)Cc1cccc(Cc2nc3c(F)c(F)cc(F)c3s2)c1Cl
InChIKey: IIUGHUCESKCTGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 371.77, ALogP 4.58, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CCCCC1=NC(CC(C)C)(CC(C)C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LUMNPFQMOVLDSQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.63, ALogP 6.81, HBA 3, HBD 1, PSA 69.97, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCCCC(=O)O
InChIKey: RVNFMNWRMLSWER-AKWYTYQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 567.73, ALogP 4.78, HBA 5, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC(=O)N(C)C)OCO3)c1Cl
InChIKey: NFZNRQSKVNGHOU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 526.98, ALogP 3.11, HBA 9, HBD 2, PSA 140.07, QED 0.48
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C[C@H](Oc2ccccc2)CC1
InChIKey: VVUCIXDRULNGRD-ZARZTCTQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 530.79, ALogP 9.86, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: IIMOFYDNSGNNBK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.47, ALogP 3.71, HBA 6, HBD 2, PSA 101.3, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1Br
InChIKey: VANYAUBXJRJUTH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 518.41, ALogP 5.53, HBA 6, HBD 2, PSA 101.3, QED 0.35
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from protein kinase C alpha C1b domain
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
InChIKey: VRYKMXSZGUZHOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.22, ALogP 5.28, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): O=C(O)Cc1cc(Cc2nc3c(F)c(F)cc(F)c3s2)cc(C(=O)O)c1
InChIKey: HPZZACPEVVDIGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.33, ALogP 3.63, HBA 4, HBD 2, PSA 87.49, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc2c1nc(O)c1ccccc12
InChIKey: PQKGWMHEHBQWIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 240.22, ALogP 3, HBA 4, HBD 1, PSA 76.26, QED 0.4
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)C)cc2)c1Br
InChIKey: BFXDKRQKGCLOJU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.4, ALogP 4.98, HBA 6, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: KVRTURHINFWHJV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.37, ALogP 4.42, HBA 6, HBD 2, PSA 101.3, QED 0.56
Compound (SMILES): CCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VUEVZBHUKRORBJ-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 624.63, ALogP 1.37, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): COC(/C=C/c1ccccc1)=C1C(=O)C=CC1=O
InChIKey: IRDOJHDAFZGXNE-JXMROGBWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.26, ALogP 2.31, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): COC(CCc1ccccc1)=C1C(=O)C=CC1=O
InChIKey: DWSMWCYDEHSURI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.27, ALogP 2.23, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(C(=O)O)c-2cc1
InChIKey: VEMJQFPYGMUDGO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 445.97, ALogP 5.64, HBA 3, HBD 2, PSA 83.47, QED 0.47
Compound (SMILES): Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: AZZFGWWOGRBVOV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for its inhibitory activity against human Serine protease chymase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 266.3, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LPNWKHUMYKSJPQ-QMXSTJOVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 961.18, ALogP 0.45, HBA 11, HBD 10, PSA 315.59, QED 0.05
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)(C)C)cc2)c1Br
InChIKey: JZKUOZZZEAJPGF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.42, ALogP 5.16, HBA 6, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C)nn2-c2ccc(Br)cc2)cc1
InChIKey: DFGMJFWWHKQIQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.25, ALogP 4.57, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(O)Cc1ccccc1Cc1nc2c(F)c(F)cc(F)c2s1
InChIKey: NCMWMPPESPAMJO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.32, ALogP 3.93, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIKey: BUYWFAJWTSIACV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 424.43, ALogP 4.2, HBA 5, HBD 1, PSA 70.5, QED 0.64
Compound (SMILES): O=C(O)Cc1cc(F)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIKey: QTRSOQZYDPPSJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 355.31, ALogP 4.07, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Nc1cccc2c1nc(O)c1ccccc12
InChIKey: SWPBPTPKUYDBKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 210.24, ALogP 2.68, HBA 3, HBD 2, PSA 59.14, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: GQNVKBUSESBTBX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.34, ALogP 3.87, HBA 7, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)O)cc1
InChIKey: ZPPACGFSKWYHEM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 482.53, ALogP 4.66, HBA 5, HBD 2, PSA 97.63, QED 0.36
Compound (SMILES): O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: BJRFXMWKJZXEBT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 486.95, ALogP 5.3, HBA 4, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: CRKZSWJQTBJEPC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 452.51, ALogP 4.65, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): Cc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)O
InChIKey: QPRIPFDEBNVCAH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.5, ALogP 3.61, HBA 6, HBD 2, PSA 106.22, QED 0.42
Compound (SMILES): CC(C)c1ccc2c(CCCCCS(=O)(=O)Nc3ccccc3)cc(C(=O)O)c-2cc1
InChIKey: WOHOGBVYNVOMOQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.58, ALogP 5.77, HBA 3, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIKey: MVXLORHERDJQQC-XHXCLNLRSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 971.21, ALogP 1.73, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): CC(=O)/C=C/c1cccc(C(N)=O)c1
InChIKey: GRZPDEHKAOPZCQ-AATRIKPKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 189.21, ALogP 1.39, HBA 2, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): Cc1cc(CC(=O)O)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIKey: BEGJKQPWVJRBPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 351.35, ALogP 4.24, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VUZVDXABWUOABD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 87.13, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCCCC1
InChIKey: FKDAFTKTOYPFII-KMVXVDKCSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 987.22, ALogP 0.99, HBA 11, HBD 10, PSA 315.59, QED 0.05
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NYQWECLBSROSIH-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human lck kinase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.69, ALogP 4.81, HBA 10, HBD 2, PSA 127.57, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1.O=C(O)C(F)(F)F
InChIKey: BTAFWGRLTJPHAZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.34, ALogP 3.87, HBA 7, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): O=C(O)c1cccc2nc(O)c3ccccc3c12
InChIKey: XRUOFXBCDCWPNX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.23, ALogP 2.79, HBA 3, HBD 2, PSA 70.42, QED 0.64
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)nc(O)c1cc(F)ccc12
InChIKey: ZYYFYOJMSXGBHS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified recombinant human Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.39, ALogP 4.21, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): CC#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: BZIBZWXDZYVFCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.39, ALogP 3.86, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver mitochondrial MAO-A using [14C]-5-HT as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OC)ccc2n1C
InChIKey: KKLZNQRBJZRIGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 256.35, ALogP 2.64, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3
InChIKey: VPXFMBKWKKHRPD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 254.33, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: QMGUTDDCUVERFO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 469.38, ALogP 4.65, HBA 6, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): Cc1ccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc1
InChIKey: DLZXGSGXNXHCOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.39, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cc1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: FAGREBOKSNRJQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.39, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2CO)C1
InChIKey: MAKGOTXYJQHSJB-CZFGXCISSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.75, ALogP 8.14, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: RWXQRDXNKDBDOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.36, ALogP 4.34, HBA 6, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N(C)c2ccccc2)c1Br.O=C(O)C(F)(F)F
InChIKey: TYQBMXZNWXSBDI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.34, ALogP 3.88, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2Oc2ccccc2)O1
InChIKey: ZBNAMUVLVVWNNE-AFYYWNPRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.25, ALogP 4.78, HBA 4, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2OCC2CCCCC2)O1
InChIKey: FYDXWMWLCSEPLS-AAFJCEBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.33, ALogP 4.95, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): NCc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
InChIKey: OSJMPVHZSSLXRL-CWAVIJBDSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 486.52, ALogP 2.73, HBA 6, HBD 2, PSA 127, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(N)cc2)cc1
InChIKey: LSRVZDWLTQYIEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 333.31, ALogP 4.15, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): O=C(O)Cc1cc(Br)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIKey: JVMPLKHBWUSGJJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 416.22, ALogP 4.69, HBA 3, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): Cc1cc(CO)cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: PVNVVSOCNKJUKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.42, ALogP 3.87, HBA 6, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)CC(O)CC1
InChIKey: DMANGOFWCGEISU-XSOLRCEOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.7, ALogP 7.77, HBA 2, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C1CCCCC1
InChIKey: OGVVWWDFIRCVIL-GKGSYUKASA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 959.24, ALogP 2.96, HBA 9, HBD 8, PSA 258.23, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: WBMREBMOCPFYEP-CFUOHGHHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1017.28
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)cc1
InChIKey: JEAKEHLQSIUSNA-NUMOBIHKSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 997.25, ALogP 2.63, HBA 10, HBD 8, PSA 267.46, QED 0.06
Compound (SMILES): Nc1n[nH]c(-c2ccccn2)n1
InChIKey: VPTQEOQBSABCKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)OCc2ccccn2)c1
InChIKey: NNNDPWCGVUUYTP-BQYQJAHWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 1.94, HBA 4, HBD 1, PSA 82.28, QED 0.67
Compound (SMILES): O=C1C=Cc2ccc3c(c2C1=O)CCCC3
InChIKey: GEPDWFWEEIMFMO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 212.25, ALogP 2.34, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCOC(C)=O.COc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
InChIKey: OROYIKRQIWHFJK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.9, ALogP 3.93, HBA 7, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): CC#N.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C#N)OCO3)c1Cl
InChIKey: PWZSWMFGIGWLBB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.95
Compound (SMILES): Cc1cc(C)cc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1
InChIKey: CPFCIOFJGQIPIZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.93, ALogP 4.54, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): CC#CCN(C)Cc1cc2ccccc2n1C
InChIKey: NHVTXNLTRJTTQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 226.32, ALogP 2.63, HBA 2, HBD 0, PSA 8.17, QED 0.73
Compound (SMILES): C#CCN(C)Cc1cc2ccccc2n1C
InChIKey: BQBCLXYVZWZAKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 212.3, ALogP 2.24, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): O=C(O)Cc1cc(I)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIKey: ICJMFSQFFAZABE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.22, ALogP 4.54, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
InChIKey: VOFQWDGONJCGKP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.77, ALogP 4.58, HBA 3, HBD 1, PSA 50.19, QED 0.68