lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1
InChIKey: XGEHSSFSEZXGQR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.31, ALogP 4.52, HBA 5, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)s1)C(F)(F)F
InChIKey: BNCPNGFUQKXKQH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.28, ALogP 5.23, HBA 5, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: ICQSHZWOSZQXQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.55, ALogP 4.69, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CN
InChIKey: LXXOMHAIVSCBSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CN
InChIKey: LXXOMHAIVSCBSY-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 269.34, ALogP 2.36, HBA 3, HBD 2, PSA 55.48, QED 0.9
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1F
InChIKey: VQXFWDGKPFYMCF-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.33, ALogP 2.45, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: OPZIFOOJYWJNSE-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.79, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2C[C@@]1(O)CNC
InChIKey: OOXPOUDWMPWCQG-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.4, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1OC
InChIKey: QKJSLGBMXQASRH-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.37, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: AUKXWOYKKNDADD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
InChIKey: PCBPNOBJASOPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.94, ALogP 4.62, HBA 5, HBD 2, PSA 72.48, QED 0.53
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIKey: CAQLNQYCCKYWJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 543.72, ALogP 6.22, HBA 9, HBD 2, PSA 89.36, QED 0.22
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIKey: CLLDBMRRUZYRLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 561.71, ALogP 6.36, HBA 9, HBD 2, PSA 89.36, QED 0.21
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
InChIKey: BZEJZLOEKMOQPW-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.44, ALogP 3.04, HBA 4, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIKey: HXBMTVMACYGAGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 538.65, ALogP 5.69, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
InChIKey: OQXREQZOGOFYJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.33, ALogP 1.89, HBA 5, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YOHGFGBUOGYNHX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.27, ALogP 4.35, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3F)no2)s1)C(F)(F)F
InChIKey: ZODJGPAXHPYDLJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.26, ALogP 4.49, HBA 5, HBD 0, PSA 55.99, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: OYODCWRDYHHIFP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 380.39, ALogP 5.51, HBA 5, HBD 0, PSA 55.99, QED 0.56
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: SXMPFVUTKBRPST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1CO
InChIKey: CJCQYKYOUMGRPX-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 3, PSA 61.72, QED 0.79
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: BLWMSZSENYHERE-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(C)cc1C
InChIKey: BCZUZJIUZQQTDT-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: LTGCAGJRXIORIR-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(F)cc1C
InChIKey: BLPFKCJJWVVUNI-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cc(F)ccc1C
InChIKey: KIAUBZBIKKPZNR-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HBUBKKRHXORPQB-FJFJXFQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F
InChIKey: AVTYXXHFKLUIQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 344.34, ALogP 4.2, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C1COc2ccccc2N1Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ASCINMAZWGAFOZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.35, ALogP 3.47, HBA 7, HBD 0, PSA 85.53, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(COc3ccc(-c4nnco4)cc3)no2)s1)C(F)(F)F
InChIKey: JVTOOESMFVITDU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.34, ALogP 4.17, HBA 9, HBD 0, PSA 104.14, QED 0.43
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: AWZFCQRICMFIES-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.32, HBA 5, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: RLAJOHAIIACFAM-ZZXKWVIFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 3.42, HBA 5, HBD 2, PSA 86.9, QED 0.5
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: VQGISMYTICCORC-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(O)c1C
InChIKey: RPJFGKOZZHLXFS-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: JZKRUQHCKJXZSS-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: AQCULNMHTOBDQM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.3, ALogP 2.09, HBA 7, HBD 0, PSA 90.13, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ANGRBZMMPDQGNC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.36, ALogP 2.87, HBA 7, HBD 0, PSA 90.13, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F
InChIKey: GJBRKLVHIOIDHV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.4, ALogP 3.58, HBA 8, HBD 0, PSA 90.13, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YQEDPXDHNQVERX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.39, ALogP 3.8, HBA 7, HBD 0, PSA 90.13, QED 0.43
Compound (SMILES): Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: PHNUPEDOQIENBU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 262.21, ALogP 2.85, HBA 5, HBD 0, PSA 55.99, QED 0.78
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIKey: UADPGHINQMWEAG-FROQITRMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C=C1\CCCc2ccccc2C1O
InChIKey: UADPGHINQMWEAG-CSKARUKUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 218.25, ALogP 2.07, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cl.NC12CC3CC(CC(C3)C1)C2
InChIKey: WOLHOYHSEKDWQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of full-length PYK2 (unknown origin) with C-terminal NanoLuc-fusion expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1
InChIKey: WUOUVVQREBRKTE-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-CKNDUULBSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
InChIKey: MTZBBNMLMNBNJL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.81, ALogP 2.56, HBA 4, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccccc4C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BIPCJUYHEQBDLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.6, ALogP 5.54, HBA 5, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): Nc1nc2cc(Cl)ccc2o1
InChIKey: YGCODSQDUUUKIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 168.58, ALogP 2.06, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1
InChIKey: RMTYNAPTNBJHQI-LLDVTBCESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.48, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: OLCPVIMTGKFYJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.26, ALogP 2.69, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: RUEHEMMKOYGDGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)c1
InChIKey: SJMCNVUMRNUOKS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PI3Kgamma activation incubated for 16 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): COP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIKey: CJJOSEISRRTUQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.33, ALogP 2, HBA 8, HBD 0, PSA 66.24, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2C
InChIKey: VOVVNUWMTFITFY-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% rhesus monkey serum
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.5, ALogP 1.61, HBA 6, HBD 2, PSA 105.44, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: SNAHQQBXZGIQLV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: NYZWASOCJLRCHC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.375 nM (pChEMBL 9.430000305175781)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: STHKIPHGEDOZND-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): CCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DEFFFKJRIRMECG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.54, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CC(C)n1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DXEARAZHGYNHJV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.54, ALogP 4.9, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin A/CDK2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: GEOPXFJNOXEGPU-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based by patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 443.5, ALogP 3.54, HBA 7, HBD 2, PSA 87.22, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1
InChIKey: YOQCIOKHHDUPPQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 453.59, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1
InChIKey: MDGOMXLQCXHZJE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.56, ALogP 5.31, HBA 5, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: XNGZPZALQHQTNA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: IYGLNQJEXFHQQP-WUXMJOGZSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 337.22, ALogP 5.5, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)N(C)C
InChIKey: BQHLHZHONFUTTC-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% rhesus monkey serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.57, ALogP 1.17, HBA 7, HBD 2, PSA 125.75, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.51, ALogP 3.04, HBA 7, HBD 3, PSA 99.25, QED 0.59
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: GHDVYRGWQMIMIH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 403.53, ALogP 4.39, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIKey: HVRHVFJBNXLKGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c2c1
InChIKey: AKNFPZICZLISBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.09375 nM (pChEMBL 10.029999732971191)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc2c1
InChIKey: JHXXTCCXWRAEMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-OQECSOMKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChIKey: BPEWUONYVDABNZ-DZBHQSCQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIKey: MALGARLLWBWYQV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by Line-weaver Burk plot analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): COc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: MUZZBBKURZZINE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.1562 nM (pChEMBL 9.8100004196167)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): Cc1cccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FZAFEIPWODBIGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.03125 nM (pChEMBL 10.510000228881836)
Descriptors: MW 403.53, ALogP 4.3, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(Cl)cccc2c1=O
InChIKey: LMTYPQWFGWYHMH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 423.94, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O
InChIKey: RDPSEAZFXPEZMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 457.5, ALogP 5.02, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F
InChIKey: OCUYCOQPRGFQEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKGPJODWTZCHGF-KQYNXXCUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 284.3, ALogP -1.27, HBA 9, HBD 4, PSA 113.52, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: FMNQGVMNCNMWBE-LREOWRDNSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 297.27, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(F)cccc2c1=O
InChIKey: QMDIXUJXXUMWBD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in LMtk- cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.49, ALogP 4.14, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1nccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc12
InChIKey: FJPDUNSHNPHJFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 3.4, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: SUDAHWBOROXANE-SECBINFHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST-tagged human BRAF/MEK1/RAF1 Y340D/Y341D double mutant measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.2, ALogP 2.47, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: LGNRWEUQQPIDQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.41, ALogP 3.47, HBA 6, HBD 2, PSA 98.94, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: MAHDYMLFMJRXOZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 313.3, ALogP 3.42, HBA 3, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-SECBINFHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1-c1cccc2ccccc12
InChIKey: WQHNJPRNTDZGGW-RRPNLBNLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.5, ALogP 5.13, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: OQRZMLVFIJAOKO-MAUKXSAKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 267.37, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIKey: DPKHRWMGXRDLLO-VIFPVBQESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.33, ALogP 3.98, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: CEBFXUYKCDHZEP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: XYMSMXPTPHUKFO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.23, ALogP 2.24, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3)no2)s1)C(F)(F)F
InChIKey: LWIULHWFDLYIGE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2nnc(-c3ccccc3)o2)s1)C(F)(F)F
InChIKey: LXLLDZJAYOJSSU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 324.28, ALogP 4.21, HBA 5, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIKey: BMCXRYMMKLEOTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 463.58, ALogP 4.87, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CNC[C@@]1(O)Cc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: YIEXSVBTWQZEGZ-MSOLQXFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.37, ALogP 2.62, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Sc1ccccc1C
InChIKey: RWLJNOQFNVGFMO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.44, ALogP 3.34, HBA 3, HBD 2, PSA 32.26, QED 0.91
Compound (SMILES): CNCC1(O)Cc2ccccc2C1Cc1ccccc1C
InChIKey: IOEFEBQWPLLQHN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.4, ALogP 2.83, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CNC[C@]1(OC)Cc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: IFOBTLHRUXGTFC-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.4, ALogP 3.28, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CCNCC1(O)Cc2ccccc2C1Oc1ccccc1C
InChIKey: FHGGWRRIFBYBAE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.4, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1ccccc1OC1c2ccccc2CC1(O)CNCCO
InChIKey: WGJPAKIMPPHUPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 1.98, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: RUOLFWZIFNQQGH-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at rat vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.59, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: SGFRFQXFCIOQLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FYVHPADZKHBHBV-KCBOUSQHSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human recombinant PTPalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 603.89, ALogP 7.96, HBA 3, HBD 3, PSA 86.63, QED 0.3
Compound (SMILES): CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1)C(C)C
InChIKey: DFTFGLPAHCOAEP-TVSVWYSMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 455.73, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: KJEBULYHNRNJTE-DHZHZOJOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.53, ALogP 4.28, HBA 8, HBD 1, PSA 117, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-GJZGRUSLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1
InChIKey: CYQGGEIFCSVNDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.91, ALogP 5.29, HBA 6, HBD 3, PSA 102.16, QED 0.36
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChIKey: OPYGFNJSCUDTBT-PMLPCWDUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.67, ALogP -0.59, HBA 11, HBD 2, PSA 182.48, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C(F)(F)F)c5)nn(C)c4c3)c2cc1OC
InChIKey: VCBGNDQGKNIBBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 522.48, ALogP 6.2, HBA 7, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIKey: WPGGHFDDFPHPOB-BBWFWOEESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): NNC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: LBJMYNVKLCTMEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.83, ALogP 2.64, HBA 7, HBD 4, PSA 128.18, QED 0.29
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1
InChIKey: QXIJLZUHVBQWAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526, ALogP 2.52, HBA 9, HBD 4, PSA 143.73, QED 0.31
Compound (SMILES): Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1-c1nnc(CCN2CCOCC2)o1
InChIKey: ASRPLHQXFWEEDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.98, ALogP 3.96, HBA 10, HBD 2, PSA 124.45, QED 0.34
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 749.96, ALogP 5.25, HBA 10, HBD 2, PSA 156.89, QED 0.29
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CC(C)C)CC1
InChIKey: AXBQVTBYSIEJPU-XQZUBTRRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in cells assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 535.52, ALogP 3.67, HBA 5, HBD 3, PSA 84.91, QED 0.43