lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3cc[nH]c3c2)cc1OC
InChIKey: UXKAONQBOGJYCN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3c(c2)CCC3)cc1OC
InChIKey: JFJXUGRUMFXVRP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.44, ALogP 4.87, HBA 5, HBD 1, PSA 67.17, QED 0.69
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DMTPQYQQHYOTQM-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 244.06
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2oc(-c3ccccc3)cc21
InChIKey: KUGRYKPJVWPSLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.51, ALogP 5.43, HBA 4, HBD 0, PSA 50.52, QED 0.51
Compound (SMILES): CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: AKMIHZSKBZGYES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.5, ALogP 4.24, HBA 6, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): COC(=O)c1coc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: HMILUIFVMYFSEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.44, ALogP 3.97, HBA 7, HBD 0, PSA 85.78, QED 0.58
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2oc(-c3ccccc3)cc21
InChIKey: VMIRJSPUFWFFPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.51, ALogP 5.85, HBA 5, HBD 0, PSA 59.48, QED 0.4
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIKey: VNJJARMKEXNMBM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.94, ALogP 5.28, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: QMLALHXGVBGFIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 398.46, ALogP 3.8, HBA 4, HBD 2, PSA 63.49, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCCO)c13)CNC2=O
InChIKey: SRZPGKHRQCVEAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 412.49, ALogP 4.19, HBA 4, HBD 2, PSA 63.49, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: HSWWFIPPMAFLPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.52, ALogP 4.58, HBA 4, HBD 2, PSA 63.49, QED 0.5
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C1\CCc2ccc(Br)cc21
InChIKey: GPKOVIQXQLKOGM-JFIGCQMVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.29, ALogP 2.75, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: NBAVZVQWZAYJHS-FKDRWTFESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.17, ALogP 3.58, HBA 3, HBD 2, PSA 70.56, QED 0.4
Compound (SMILES): C/C(=N\N(C)C(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccc(Br)c1
InChIKey: GAWDAEQJMOURHQ-SGASUCAWSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.3, ALogP 3.16, HBA 3, HBD 1, PSA 61.77, QED 0.47
Compound (SMILES): CC(C)=CN1C[C@@H](c2ccccc2)[C@H](C(=O)N/N=C(\C)c2cccc(Br)c2)C1=O
InChIKey: GWPZAGFGUDBXOK-JLCFHOEASA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.37, ALogP 4.46, HBA 3, HBD 1, PSA 61.77, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: QJJLVGQGZQRCSH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.88, ALogP 5.46, HBA 2, HBD 1, PSA 53.17, QED 0.42
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: SHAJDGKSKQTLKC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.94, ALogP 6.24, HBA 2, HBD 1, PSA 53.17, QED 0.32
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: IEVBFWFZYFSLJT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 485.04, ALogP 7.8, HBA 2, HBD 1, PSA 53.17, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: BKNHJXQVSNLFOI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)Cc1ccccc1
InChIKey: RBZMSTJYVNMKDQ-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 518.66, ALogP -0.99, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)Cc1ccccc1
InChIKey: YSVNWIKGOPNLJC-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 561.69, ALogP -1.28, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: NEFZBDYSATZNQW-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 574.73, ALogP -1.07, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: ZFKIBWYUMBAGLZ-XMMPIXPASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.58, ALogP 4.51, HBA 7, HBD 0, PSA 83.83, QED 0.43
Compound (SMILES): [N-]=[N+]=Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIKey: ZSUXPQBYUUWJJN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of GluR2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 248.16, ALogP 1.07, HBA 5, HBD 2, PSA 157.62, QED 0.2
Compound (SMILES): CC(=O)N1CCCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: MKXSYFWGSGRTSW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.65, ALogP 4.91, HBA 7, HBD 0, PSA 87.28, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCC3)cc2)CC1
InChIKey: ADOGIYWBFYMGSQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.59, ALogP 4.13, HBA 7, HBD 0, PSA 87.28, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCc3ccc(Cl)cc3)cc2)CC1
InChIKey: NOZGXEBRZYDFFQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.02, ALogP 4.45, HBA 7, HBD 0, PSA 87.28, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1
InChIKey: RJGFZGFSANVVJI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.65, ALogP 4.91, HBA 7, HBD 0, PSA 87.28, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2nc(C(C)(C)NC(=O)C(=O)N(C)C)n(C)c(=O)c2O)c1OC
InChIKey: HIUQYSIFZDXRMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.5, ALogP -0.13, HBA 9, HBD 3, PSA 152.09, QED 0.47
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C
InChIKey: PTNYZJGTUPWTLH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.53, ALogP -0.6, HBA 9, HBD 3, PSA 167.77, QED 0.43
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIKey: WBRPRBQVFUBZTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.89, ALogP 0.65, HBA 7, HBD 3, PSA 133.63, QED 0.55
Compound (SMILES): Cn1c(C(C)(C)NC(=O)c2ccccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: AYYZVIZCPBKXCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.45, ALogP 1.62, HBA 7, HBD 3, PSA 126.21, QED 0.54
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc21
InChIKey: RJZDECGDCKOHBV-VOTSOKGWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2 expressed in Escherichia coli BL21(DE3) after 60 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 315.38, ALogP 3.53, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(=O)O)B(O)O
InChIKey: QZQMHVURPDKZHO-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 218.02
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(N)=O)B(O)O
InChIKey: RYWOUVPMSNURME-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 217.03
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1B(O)O)C(C)C
InChIKey: MSUFTSQCNKNUBM-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.11
Compound (SMILES): CC1Nc2nc(NC(=O)c3ccc[n+](C)c3)[nH]c(=O)c2N(C(=O)c2ccc[n+](C)c2)C1C
InChIKey: DBUKPVKCXJMBPN-UHFFFAOYSA-P
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 29420 nM (pChEMBL 4.53000020980835)
Descriptors: MW 435.49, ALogP 0.52, HBA 5, HBD 3, PSA 114.95, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccc(Cl)cc1
InChIKey: AFCLEMNPGSUBDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.78, ALogP 1.41, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: NSGGYUGNVVGXHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.5, ALogP 4.67, HBA 7, HBD 0, PSA 85.78, QED 0.52
Compound (SMILES): O=C1CC(CN2CCN(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: GQRXUEXACDINRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 2.62, HBA 4, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OC3CCCC3)ccc2-1
InChIKey: FNZIPRHNOOCRHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.55, ALogP 5.12, HBA 4, HBD 2, PSA 63.49, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: QSYZJKXXXWISFC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 410.95, ALogP 6.1, HBA 2, HBD 1, PSA 53.17, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: XPIDZTWRFKTDNU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.05, ALogP 7.66, HBA 2, HBD 1, PSA 53.17, QED 0.16
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(C)cccc12
InChIKey: AUKQCJKXTYULAS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.47, ALogP 4.97, HBA 2, HBD 1, PSA 53.17, QED 0.48
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(C)cccc12
InChIKey: BEGPLJDQQUJERJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.53, ALogP 5.75, HBA 2, HBD 1, PSA 53.17, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: QSXCIEIRBMLHBG-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 560.7, ALogP -1.46, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: CAYITTHZMWOCNB-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.66, ALogP -0.99, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: DIXFVPTYQCGGDJ-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 11565 nM (pChEMBL 4.940000057220459)
Descriptors: MW 561.69, ALogP -1.28, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O
InChIKey: GBLOKWQVACPFGV-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of GluR2 receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 220.14, ALogP -1.01, HBA 5, HBD 2, PSA 118.69, QED 0.37
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CC(C)C)cc1C2=O
InChIKey: DQTQLAJAUOMDGR-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1C2=O
InChIKey: FMNQZFNPAISLBL-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 550.62, ALogP 0.54, HBA 8, HBD 6, PSA 202.58, QED 0.21
Compound (SMILES): NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN)cc1C2=O
InChIKey: BPBFDGSXCLVKHI-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.35, ALogP 0.26, HBA 6, HBD 4, PSA 144.38, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O
InChIKey: VWWXUMMZZXKWJM-KYJUHHDHSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 646.7, ALogP 1.71, HBA 8, HBD 6, PSA 202.58, QED 0.12
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@H](C)N)cc1C2=O
InChIKey: HDFXTITYHSXVMQ-RYUDHWBXSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.51, ALogP -0.73, HBA 8, HBD 6, PSA 202.58, QED 0.23
Compound (SMILES): NCCCC[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIKey: GYPAMPKNFPDEAE-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 608.7, ALogP -0.52, HBA 10, HBD 8, PSA 254.62, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)cc1C2=O
InChIKey: VUFPPHKRSROETE-VXKWHMMOSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 664.73, ALogP -2.25, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
InChIKey: DYLHJNWFUXMPCG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.6, ALogP 4.77, HBA 7, HBD 0, PSA 87.28, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: WAHJESODRLFYLI-XVNBXDOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.98, ALogP 6.53, HBA 2, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Nc1ccc(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: MDZHCLVOVABFGD-QHHAFSJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 407.94, ALogP 6.15, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cn1c(C(C)(C)NC(=O)c2cccnn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: INZUGTGTHGBOFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.44, ALogP 1.01, HBA 8, HBD 3, PSA 139.1, QED 0.52
Compound (SMILES): Cn1c(C(C)(C)NC(=O)c2ncccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: RHFNMJIJQXWOKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.44, ALogP 1.01, HBA 8, HBD 3, PSA 139.1, QED 0.52
Compound (SMILES): Cn1c(C(C)(C)NC(=O)c2cnco2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: LTVWCFDOXHEYKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.41, ALogP 1.21, HBA 8, HBD 3, PSA 139.35, QED 0.54
Compound (SMILES): Cn1c(C(C)(C)NC(=O)c2cscn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: PXTJWPDFMVIUTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.48, ALogP 1.68, HBA 8, HBD 3, PSA 126.21, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN(C)C)C1=O
InChIKey: XHTANTIBUJVBIZ-PKTNWEFCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 16832 nM (pChEMBL 4.769999980926514)
Descriptors: MW 547.68, ALogP 2.2, HBA 5, HBD 2, PSA 98.98, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNc2ccccn2)C1=O
InChIKey: OEIGIBOHBGEWLY-NGDRWEMDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 4469 nM (pChEMBL 5.349999904632568)
Descriptors: MW 596.71, ALogP 3.14, HBA 6, HBD 3, PSA 120.66, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/NC(=N)N)C1=O
InChIKey: DBDVRJVEKWLHPY-AXIZJSBMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 574.66, ALogP 1.1, HBA 6, HBD 5, PSA 170, QED 0.14
Compound (SMILES): C=CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: VAMQVBPONNLIMF-PVHODMMVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 516.62, ALogP 2.82, HBA 4, HBD 2, PSA 95.74, QED 0.43
Compound (SMILES): CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIKey: VVFPFPZPOHNMBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 30110 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.36, ALogP 1.19, HBA 6, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): C/C(Cl)=C\CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
InChIKey: ILBOKBKKRWRYIJ-GHRIWEEISA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.99, ALogP 4.23, HBA 7, HBD 0, PSA 61.82, QED 0.38
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCCO)n2Cc1ccccc1
InChIKey: VTFCZAWGUWVLNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 422.51, ALogP 2.08, HBA 8, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(N)=O)n2Cc1cccc(Br)c1
InChIKey: HKKJJBUQMXEHOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.28, ALogP 0.81, HBA 7, HBD 2, PSA 115.77, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZQIFJVLALMSVMO-CFRMEGHHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.43, ALogP 2.22, HBA 9, HBD 2, PSA 140.21, QED 0.27
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2c(C)cccc12
InChIKey: GPUJOZUASMEZGM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.64, ALogP 7.32, HBA 2, HBD 1, PSA 53.17, QED 0.17
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: YPJOOCWIZGWSPX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.46, ALogP 5.07, HBA 2, HBD 1, PSA 53.17, QED 0.37
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: ZDORZWQJMOTQBL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 400.45, ALogP 5.21, HBA 2, HBD 1, PSA 53.17, QED 0.36
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: WSQUIVAMQQXLNJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.91, ALogP 5.72, HBA 2, HBD 1, PSA 53.17, QED 0.32
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KPUJIYGVRZRAEP-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 574.73, ALogP -1.07, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: NPTUZPVDXLUVJU-WIRXVTQYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 25684 nM (pChEMBL 4.590000152587891)
Descriptors: MW 562.72, ALogP 1.86, HBA 6, HBD 6, PSA 172.2, QED 0.1
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1)OC(OCc1ccc(C(=N)N)cc1)C(=O)N2C)c1ccccc1
InChIKey: OCZVFIOUSILBIJ-RBQQCVMASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 530.58, ALogP 3.29, HBA 7, HBD 3, PSA 144.04, QED 0.21
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)CN)cc1C2=O
InChIKey: OBNXAASLBRHPRU-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 466.45, ALogP -1.51, HBA 8, HBD 6, PSA 202.58, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O
InChIKey: XEYBQNZAXCGCIS-PNNQTHCFSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): O=C(CNC(=O)[C@@H]1CCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]3CCCN3)cc1C2=O
InChIKey: LKMNTIQVLRBUFZ-VXKWHMMOSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 546.58, ALogP 0.08, HBA 8, HBD 6, PSA 174.6, QED 0.23
Compound (SMILES): NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN)cc1C2=O
InChIKey: CAKAFBCKHAQHAF-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.4, ALogP 1.04, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O
InChIKey: VNFAEYOJEMFPBE-ACHIHNKUSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 2.49, HBA 8, HBD 6, PSA 202.58, QED 0.1
Compound (SMILES): C[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H](C)N)cc1C2=O
InChIKey: JDMOZUMYYLCUEW-KBPBESRZSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.56, ALogP 0.05, HBA 8, HBD 6, PSA 202.58, QED 0.21
Compound (SMILES): NCCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCCN)cc1C2=O
InChIKey: LLWCZKJYRRFFEA-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 636.75, ALogP 0.26, HBA 10, HBD 8, PSA 254.62, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CCCNC(=N)N)cc1C2=O
InChIKey: ACMGEEZJVIQSKY-ZEQRLZLVSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 692.78, ALogP -1.47, HBA 10, HBD 12, PSA 326.38, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)[C@@H](C)CC)cc1C2=O
InChIKey: GZSRYXFEOPUBAT-LZDLRQINSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 606.72, ALogP 2.1, HBA 8, HBD 6, PSA 202.58, QED 0.16
Compound (SMILES): CC(C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)C(C)C)cc1C2=O
InChIKey: AFLSUIPCIYCKGF-UIOOFZCWSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 578.67, ALogP 1.32, HBA 8, HBD 6, PSA 202.58, QED 0.18
Compound (SMILES): NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN)ccc1C2=O
InChIKey: URCXCDVPOJNFRK-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 1.04, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)Cc3ccccc3)ccc1C2=O
InChIKey: PLOZSLKKRWCTBF-ACHIHNKUSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 674.76, ALogP 2.49, HBA 8, HBD 6, PSA 202.58, QED 0.1
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(F)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIKey: PMDPBRYUGWJNJE-QHHAFSJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.92, ALogP 6.71, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)(C)C#Cc1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIKey: VWCJLBHQLMBOFA-WEVVVXLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.83, ALogP 5.21, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIKey: JXUBWICOZTWTTM-YRNVUSSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.86, ALogP 6.09, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC3C5)C4)c2)c(Cl)c1
InChIKey: VJTNQFZAJSEDRX-QHHAFSJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.9, ALogP 5.89, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Cn1c(C(C)(C)NC(=O)c2c[nH]cn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: GZEZCKVJTNBMTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.42, ALogP 0.94, HBA 7, HBD 4, PSA 142, QED 0.46
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)[nH]1
InChIKey: JCPFQCVHVNAMDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.44, ALogP 0.65, HBA 8, HBD 4, PSA 154.89, QED 0.44
Compound (SMILES): Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: RNSWXWFQTKBNOT-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.02, ALogP 4.83, HBA 5, HBD 4, PSA 97.04, QED 0.31
Compound (SMILES): COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: PSHCEXAQPYCQDU-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.08, ALogP 4.85, HBA 6, HBD 4, PSA 106.27, QED 0.24
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WTQDFMWCMKSXGH-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.07, ALogP 5.56, HBA 5, HBD 4, PSA 97.04, QED 0.22
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FBIBREHNRFMLIZ-PVHODMMVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 518.63, ALogP 3.05, HBA 4, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: YBCXRFXRMKTZQS-ZNZIZOMTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 2.66, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O
InChIKey: GQPNXZXCXCXNAT-MUEKUWCCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 490.58, ALogP 2.27, HBA 4, HBD 2, PSA 95.74, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)n1
InChIKey: XHYOYBRJYJGKJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 57710 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.41, ALogP 1.28, HBA 8, HBD 0, PSA 79.64, QED 0.55
Compound (SMILES): C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)CCc1ccccc1
InChIKey: SCRFATXHLQNDDY-JLHYYAGUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.95, ALogP 2.65, HBA 7, HBD 2, PSA 92.91, QED 0.53
Compound (SMILES): C=CCn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JQDMBKOMTCWTPO-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 37480 nM (pChEMBL 4.429999828338623)
Descriptors: MW 369.34, ALogP 0.96, HBA 9, HBD 2, PSA 140.21, QED 0.29
Compound (SMILES): C/C(Cl)=C/Cn1c(N/N=C(/C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CKRXNUHPDWIIPI-IHESBTCNSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 = 17360 nM (pChEMBL 4.760000228881836)
Descriptors: MW 431.84, ALogP 2.31, HBA 9, HBD 2, PSA 140.21, QED 0.35
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1cccc([N+](=O)[O-])c1)n2Cc1ccccc1
InChIKey: VURDZGGETLOCKM-NHDPSOOVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human cloned wild type BRAF by ELISA-based MEK phosphorylation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.4, ALogP 1.83, HBA 9, HBD 2, PSA 140.21, QED 0.28
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: MOSWJCBKXGNCIG-IKNSNWIESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR assessed as receptor transactivation by transient transcription assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.8, ALogP 7.29, HBA 3, HBD 3, PSA 60.69, QED 0.32
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: XEQPVMGAXBNZAH-MOOYDNKRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR assessed as receptor transactivation by transient transcription assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 506.77, ALogP 6.9, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)/C=C/C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: GRHLVEDNKGFBSH-JJUOAUQGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VDR expressed in COS7 cells assessed as inhibition of 1,25-Dihydroxyvitamin D3-induced response by transient transcription assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.83, ALogP 7.68, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: VEWBFNJDWKCEPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 514.28, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: XKHUPGMHSOHXQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.3, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CC(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: DMROGQANENHCJE-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.33, ALogP 3.63, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): c1ccc(Nc2ccc(C(c3ccccc3)n3cncn3)cc2)cc1
InChIKey: DKSITUPJKCBVEJ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.4, ALogP 4.66, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CC(c1ccc(Nc2ccccc2)cc1)n1ccnc1
InChIKey: UKUZQWGBVJLTAU-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 263.34, ALogP 4.24, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: HBYNSBHOUGEURT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 416.91, ALogP 5.72, HBA 2, HBD 1, PSA 53.17, QED 0.32
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: DWDPHNDOJKUWIO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.35, ALogP 6.37, HBA 2, HBD 1, PSA 53.17, QED 0.27
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIKey: QOHKQHAVZJRBMT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 396.49, ALogP 5.37, HBA 2, HBD 1, PSA 53.17, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12
InChIKey: YQCBSFUTWDHUBR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 427.46, ALogP 4.97, HBA 4, HBD 1, PSA 96.31, QED 0.19
Compound (SMILES): CN1C(=O)C(OCc2ccc(C(=N)N)cc2)Oc2cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3)ccc21
InChIKey: YNSWFYMVCYAQAR-SVQMELKDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 502.53, ALogP 2.81, HBA 6, HBD 4, PSA 155.04, QED 0.26