lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCc2nnn[nH]2)C(=O)O)c(F)c1
InChIKey: HHKITHPZADYETO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.56, ALogP 2.45, HBA 9, HBD 4, PSA 170.11, QED 0.2
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: XRSKAWJXBDACRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A expressed in Sf9 cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 341.37, ALogP 4.8, HBA 4, HBD 0, PSA 68.92, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N2CCC(O)CC2)C(=O)O)cc1
InChIKey: YSBAYUBRRQWYNR-ZEQRLZLVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.65, ALogP 1.39, HBA 7, HBD 4, PSA 145.27, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N2CCOCC2)C(=O)O)cc1
InChIKey: GLQCFJAGQWNMRY-GOTSBHOMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.62, ALogP 1.27, HBA 7, HBD 3, PSA 134.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: HXQRIHGYIOARQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(N3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1=O)C2=O
InChIKey: CQDVTGAMZBRXKE-HNYPHCQOSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 583.68, ALogP 2.68, HBA 9, HBD 2, PSA 154.33, QED 0.38
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)C(=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: SBEQEOTZJKZSQK-NMLDJSRSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 583.68, ALogP 2.75, HBA 9, HBD 3, PSA 163.12, QED 0.32
Compound (SMILES): Nc1ncnc2c1nc(-c1cccs1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LMNBPJQPSDYDKY-GUSNPEKLSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Tested for the inhibitory activity against Glycosomal glyceraldehyde 3-phosphate dehydrogenase (gGAPDH) of human erythrocyte
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.37, ALogP -0.25, HBA 10, HBD 4, PSA 139.54, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YRGWQUSTRJHRQE-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 640.71, ALogP 6.44, HBA 8, HBD 3, PSA 113.44, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccc3C(F)(F)F)cs2)cc1
InChIKey: LJHFZRFLGDYKHF-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](CCc2nnn[nH]2)C(=O)O)c(F)c1
InChIKey: IEJSCSAMMLUINT-OAQYLSRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.54, ALogP 2.06, HBA 9, HBD 4, PSA 170.11, QED 0.22
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1
InChIKey: IEJSCSAMMLUINT-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.54, ALogP 2.06, HBA 9, HBD 4, PSA 170.11, QED 0.22
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC[S+]([O-])c2nn[nH]n2)C(=O)O)c(F)c1
InChIKey: LUEVROSCLILPJS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 608.66, ALogP 2.41, HBA 10, HBD 4, PSA 193.17, QED 0.1
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21
InChIKey: KJRCGYXGPCNOKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCCCC(=O)O)C(=O)O)c(F)c1
InChIKey: RZPPBPSLWSZURZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.59, ALogP 3.95, HBA 7, HBD 4, PSA 152.95, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NOCc2ccccc2)C(=O)O)cc1
InChIKey: QSTJVEYCHWTPDX-CHQNGUEUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 668.81, ALogP 3.19, HBA 8, HBD 5, PSA 172.16, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC[C@H](N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)C(=O)O)cc1
InChIKey: ZAJDMTLZCCTTNJ-DTXPUJKBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 622.79, ALogP 3.88, HBA 6, HBD 5, PSA 153.7, QED 0.15
Compound (SMILES): Nc1nc(CC(NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)NC(CC2CCCCC2)C(O)CC(CO)Cc2ccccc2)cs1
InChIKey: JPAQNCCOLRKBFJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 771.02, ALogP 2.59, HBA 10, HBD 6, PSA 196.21, QED 0.11
Compound (SMILES): COC(=O)C(NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
InChIKey: IEWAGORIVPFRDB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): Nc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: JNUZPBDZFSAFNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21
InChIKey: NPDCPMSDPKIAFG-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3O)cc21
InChIKey: JJLVJJOBVRHBKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCO)cc12
InChIKey: CZPLTTWZQPLXMQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in NIH3T3 cells membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 262.31, ALogP 1.22, HBA 3, HBD 3, PSA 74.35, QED 0.73
Compound (SMILES): CC(C)CC(O)C(O)C(CC1CCCCC1)NC(=O)C(Cc1csc(N)n1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)N2CCOCC2)cc1C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
InChIKey: UEHGTCRCHJEZIN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 672.89, ALogP 3.55, HBA 7, HBD 5, PSA 157.3, QED 0.19
Compound (SMILES): CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C
InChIKey: GBPRCFWBWHGSJH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration of compound against renin human plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 699.98, ALogP 1.6, HBA 7, HBD 7, PSA 181.33, QED 0.04
Compound (SMILES): CCC(CO)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1csc(N)n1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: IELWABZUYBHLIH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 708.95, ALogP 1.76, HBA 10, HBD 6, PSA 196.21, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCN1C(=O)NC2(CCCC2)C1=O)C(=O)O
InChIKey: QRQFMTYAJVQMHW-SDHOMARFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 577.68, ALogP 1.76, HBA 6, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: SYDKUXARUOQYRZ-CHQNGUEUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 630.77, ALogP 3.03, HBA 6, HBD 5, PSA 153.7, QED 0.13
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: HJSKHBHZEYJWNS-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.51, ALogP 2.78, HBA 7, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1
InChIKey: OIEIIZQFSICKJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 281.29, ALogP 1.17, HBA 5, HBD 1, PSA 99.6, QED 0.85
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc([N+](=O)[O-])cc3)cc21
InChIKey: GCMBFNZCNIURJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: YVJNUKASPHWWHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.28, ALogP 3.26, HBA 5, HBD 0, PSA 85.99, QED 0.42
Compound (SMILES): Oc1ncc(Cc2ccccc2F)c(O)n1
InChIKey: VVFCNHBKSYECOR-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.2, ALogP 1.62, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): N#Cc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: AGTNEKGESIVZAZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 227.22, ALogP 1.35, HBA 5, HBD 2, PSA 90.03, QED 0.81
Compound (SMILES): COc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: NOFPXZXTKXPRDN-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.47, QED 0.84
Compound (SMILES): Cc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: IKACPHWNZGKFID-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 216.24, ALogP 1.79, HBA 4, HBD 2, PSA 66.24, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O
InChIKey: LMZKZNPWWIWFRK-XQOKKZIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 712.85, ALogP 0.12, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZHUJMSMQIPIPTF-IBURTVSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1)
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 569.66, ALogP 0.23, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
InChIKey: QVNSUJYGSIEUON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 599.64, ALogP 2.16, HBA 9, HBD 4, PSA 178.89, QED 0.23
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(Cl)ccc3CCc3cccnc32)CC1
InChIKey: HKOAZVBUNRGWIO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ccoc34)c2c1
InChIKey: WNRBGXHMJJCVAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.41, ALogP 4.65, HBA 3, HBD 2, PSA 50.19, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
InChIKey: WHXNJTORMHZUJH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 386.86, ALogP 4.44, HBA 3, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: OGDLYBQGTPBSRO-ZISJZQMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 714.82, ALogP -1.21, HBA 10, HBD 9, PSA 260.72, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZZMBQSFEUXQYEQ-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 698.82, ALogP -0.27, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: WJEFCEUSQYDJIF-XEAMQDCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 700.79, ALogP -1.55, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(F)cc3F)cs2)cc1
InChIKey: XWAXZZKYNRSMJU-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
InChIKey: CPVNPDGQJBJFKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 317.41, ALogP 1.54, HBA 5, HBD 1, PSA 94.3, QED 0.93
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIKey: WUBHEKLVWNZHSF-WTDSWWLTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.51, ALogP 5.55, HBA 7, HBD 0, PSA 117.77, QED 0.19
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1
InChIKey: GJGXTGDTRQMKRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 643.82, ALogP 7, HBA 8, HBD 1, PSA 93.48, QED 0.09
Compound (SMILES): CC(C)(C)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: OCHCIFWASFRZQF-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 323.22, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.54
Compound (SMILES): O=C1NC(C(=O)N[C@H](CO)C(=O)O)CCCCCCC1CS
InChIKey: YDKPVHQBAWCVRT-VQXHTEKXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.42, ALogP -0.07, HBA 5, HBD 5, PSA 115.73, QED 0.45
Compound (SMILES): CC(C)COc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: MRCCGIRAFZRCKD-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 274.32, ALogP 2.51, HBA 5, HBD 2, PSA 75.47, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1CC(COCCCCCC[n+]2ccsc2)CO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WVBDQIVEAFSJPP-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 524.88, ALogP 8.52, HBA 4, HBD 0, PSA 31.57, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1CC(COC(=O)CCCCC[n+]2ccsc2)CO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: OZBPJMRROTWBPR-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.91, ALogP 8.82, HBA 5, HBD 0, PSA 48.64, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1CC(COCCCCC[n+]2ccsc2)CO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: GTNRZXDLKUWOHD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 538.9, ALogP 8.91, HBA 4, HBD 0, PSA 31.57, QED 0.08
Compound (SMILES): CSc1nc(N)nc(NC2Cc3ccccc3C2)n1
InChIKey: LQBFAKHAMFCXMQ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 1.75, HBA 6, HBD 2, PSA 76.72, QED 0.83
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1
InChIKey: MNUNZZHRDOMTJY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.57, ALogP 6.8, HBA 5, HBD 0, PSA 74.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(F)c3F)cs2)cc1
InChIKey: ZLVDGVNOJUFGPG-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.69, ALogP 5.82, HBA 7, HBD 3, PSA 104.21, QED 0.17
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1
InChIKey: CXKCBVJOXUNDSU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.47, ALogP 5.14, HBA 5, HBD 0, PSA 74.63, QED 0.45
Compound (SMILES): CCC/C=C/C=C/c1cc(C#N)ccc1COC(c1ccc(C#N)cc1)c1cncn1C
InChIKey: ZEIRRWOZIKZYIO-BSWSSELBSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.53, ALogP 5.84, HBA 5, HBD 0, PSA 74.63, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1/C=C/c1ccccn1)c1ccc(C#N)cc1
InChIKey: MASXKDVYFMKYRW-VAWYXSNFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.5, ALogP 5.04, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PUZQCAIXBLYSBU-ROFXEPAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.5, ALogP 0.43, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIKey: ITOOXSJDSBTQNY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.49, ALogP 4.78, HBA 7, HBD 0, PSA 117.77, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIKey: YVARQPGBOLUGDV-KCHLEUMXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against Matrix metalloprotease-3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 594.73, ALogP 2.18, HBA 6, HBD 5, PSA 153.7, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1
InChIKey: IGEMDIAQXSOCKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.38, ALogP 0.93, HBA 6, HBD 2, PSA 114.53, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
InChIKey: VDAMAZDKFJYVCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.41, ALogP 1.24, HBA 6, HBD 1, PSA 103.53, QED 0.91
Compound (SMILES): CS(=O)(=O)CCCNC(=O)C1CCCCCCC(CS)C(=O)N1
InChIKey: PDFZPNXNXKKFPO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.53, ALogP 0.92, HBA 5, HBD 3, PSA 92.34, QED 0.48
Compound (SMILES): O=C1NC(C(=O)NCCCO)CCCCCCC1CS
InChIKey: BBWAYRDANDBODQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.44, ALogP 0.87, HBA 4, HBD 4, PSA 78.43, QED 0.45
Compound (SMILES): CCC(C)Oc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: VXLKLBJWLOIORX-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.32, ALogP 2.66, HBA 5, HBD 2, PSA 75.47, QED 0.88
Compound (SMILES): O=C([O-])c1ccc(-c2ccccn2)nc1.[K+]
InChIKey: WNPCDCLCWAAEPZ-UHFFFAOYSA-M
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCC1CCC(COC(=O)CCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: AKIHETTWRHERIZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.81, ALogP 8.17, HBA 4, HBD 0, PSA 39.41, QED 0.09
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCC4)c2c1
InChIKey: QNXOAZXGMPAAMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.6
Compound (SMILES): Nc1nc(NCCCc2c(O)cc(Cl)cc2Cl)nc(NC2Cc3ccccc3C2)n1
InChIKey: SSIGKQGZOJLDLR-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 4.09, HBA 7, HBD 4, PSA 108.98, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIKey: XEYVAVWLDJJMQX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.48, ALogP 5.01, HBA 6, HBD 0, PSA 98.42, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1
InChIKey: LRQUYRADZABVMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 319.38, ALogP 0.93, HBA 6, HBD 2, PSA 114.53, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-LVNBQDLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21
InChIKey: ORLUBUYLVCUFDE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCCCCCC1CS
InChIKey: YNQXQNNKLCWMGX-KPFVRQRISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.46, ALogP 0.42, HBA 5, HBD 4, PSA 106.94, QED 0.55
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MWXMSVBJVUWPSB-JRZJBTRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.53, ALogP 0.82, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NFHMVLYHHDKJEK-CJNGLKHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 378.47, ALogP 0.05, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CC1(O)CCCCC1)c1ccc(C#N)cc1
InChIKey: GOQKNURHCDAYKJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.54, ALogP 4.52, HBA 6, HBD 1, PSA 94.86, QED 0.58
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#CCCCCO)c1ccc(C#N)cc1
InChIKey: FARRVZOQABGAGC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.5, ALogP 3.98, HBA 6, HBD 1, PSA 94.86, QED 0.44
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1CCC(C)(C)C)c1ccc(C#N)cc1
InChIKey: HPTPUWFOBXCUAN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.54, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccccc2)c(C)c1C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C
InChIKey: UDBXTHLPUNINJG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.77, ALogP 5.87, HBA 5, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(C(F)(F)F)cc3)cc21
InChIKey: JOCNDLZDRNVPCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1
InChIKey: YUXRZMJBOMYGHS-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 610.68, ALogP 5.96, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: PXQITGQLJXJUBG-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): Nc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: IHRZQEYYPGNDJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: RGUQKUKRLMXLCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: In vitro inhibitory concentration against beef liver dihydrofolate reductase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.44, ALogP 1.02, HBA 8, HBD 5, PSA 194.41, QED 0.32
Compound (SMILES): Oc1ncc(Cc2cccc(F)c2)c(O)n1
InChIKey: CBKNUEKHNYDAGI-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 220.2, ALogP 1.62, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QOOGIVWLICWQOB-HARLFGEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 4.45, HBA 7, HBD 1, PSA 93.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SPHCUXPEUQITEV-HARLFGEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 5.09, HBA 6, HBD 1, PSA 76.6, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1.[I-]
InChIKey: UOEFSSZVGLCJEZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 589.88, ALogP 8.16, HBA 5, HBD 0, PSA 68.95, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1.[I-]
InChIKey: JSAJXSUQMCYVAX-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.8, ALogP 6.9, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1.[I-]
InChIKey: VBJYKMHHMOCBMC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 591.85, ALogP 7.99, HBA 6, HBD 0, PSA 78.18, QED 0.09
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccncc1
InChIKey: AJXFQEBRXDBEAV-FNORWQNLSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 232.29, ALogP 3.8, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: HIYYLOFJQXHPRU-OPXMRZJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 4.6, HBA 7, HBD 1, PSA 108.87, QED 0.43
Compound (SMILES): CCCCOc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: FMQFEFYXQLCFBI-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.32, ALogP 2.66, HBA 5, HBD 2, PSA 75.47, QED 0.79
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UROHLDAMBMAOKL-DPSWKAHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 5.34, HBA 8, HBD 1, PSA 97.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nccs2)cc1
InChIKey: KZZHUKUOPGQIRQ-YSSFQJQWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.57, ALogP 4.19, HBA 8, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): Oc1ncc(Cc2cccc(C(F)(F)F)c2)c(O)n1
InChIKey: XDUHUYVYWKHPRJ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 270.21, ALogP 2.5, HBA 4, HBD 2, PSA 66.24, QED 0.88
Compound (SMILES): Oc1ncc(Cc2cccc(Cl)c2)c(O)n1
InChIKey: CSWPPKCYKLBTJX-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.66, ALogP 2.13, HBA 4, HBD 2, PSA 66.24, QED 0.84
Compound (SMILES): N#Cc1ccc(Cc2cnc(O)nc2O)cc1
InChIKey: OEPKHDANZVHOBB-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 227.22, ALogP 1.35, HBA 5, HBD 2, PSA 90.03, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: DEWNFYUMFFQTBE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.78, ALogP 7.64, HBA 4, HBD 0, PSA 39.41, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1CC(COCCCCCCC[n+]2ccsc2)CO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: YHQNPTXGEPLPEL-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 566.96, ALogP 9.69, HBA 4, HBD 0, PSA 31.57, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: LAJJHYLDPSZUQJ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.83, ALogP 7.38, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: DAAIDRXNEKWJIQ-LQGLAIQGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 5.45, HBA 7, HBD 1, PSA 85.08, QED 0.34
Compound (SMILES): O=C(O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1
InChIKey: MFGAWIWWYAHFFG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.05, ALogP 6.09, HBA 5, HBD 2, PSA 87.49, QED 0.3
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IDKKXCKXGPPWMS-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 520.05, ALogP 5.57, HBA 6, HBD 1, PSA 85.08, QED 0.33
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(CCc2ccccc2)CC1
InChIKey: AFLMEDYILBVTLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.45, ALogP 4.36, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined against Opioid receptor kappa 1 from a native receptor in guinea pig
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: XPGOTIXEJFMJLB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 567.86, ALogP 7.07, HBA 7, HBD 1, PSA 77.74, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCOCC1COC(COCCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: HRLWYRHUALKNSX-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.85, ALogP 8.13, HBA 4, HBD 0, PSA 31.57, QED 0.1