lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCc1ccc(OCCCCCC(=O)NC2CC2)cc1O
InChIKey: GAGMEEQOOSHHJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.5, ALogP 4.73, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IBMAZESEFQSFBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 524.75, ALogP 7.88, HBA 3, HBD 3, PSA 69.81, QED 0.14
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCCO)cc1O
InChIKey: RBYBXIHVTQUTHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.26
Compound (SMILES): CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YIFIESCJSCAHBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.69, ALogP 5.47, HBA 4, HBD 3, PSA 73.05, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: VBVLZYYLRYTLLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.63, ALogP 6.68, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)Nc2ccc(O)cc2)cc1O
InChIKey: LNPOACXYFVTNSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.67, ALogP 7.75, HBA 4, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZNDUXFVNQAAWFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 532.13, ALogP 6.12, HBA 4, HBD 3, PSA 73.05, QED 0.19
Compound (SMILES): CN(C)CCCn1c(N)nc2ccccc21
InChIKey: XFQGUCOQJCAODM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 218.3, ALogP 1.57, HBA 4, HBD 1, PSA 47.08, QED 0.85
Compound (SMILES): CCCn1c(N)nc2ccccc21
InChIKey: MGKUHRRJQCKXOW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 175.23, ALogP 2.03, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): O=c1c([C@H](c2ccc(Br)cc2)n2ccnc2)coc2ccccc12
InChIKey: CRDMIHRISHLNPC-SFHVURJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.23, ALogP 4.39, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): N#Cc1ccc([C@H](c2coc3ccccc3c2=O)n2ccnc2)cc1
InChIKey: ZYDFLNTVLZWITD-LJQANCHMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.34, ALogP 3.5, HBA 5, HBD 0, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(c1ccc(C#N)cc1)n1ccnc1
InChIKey: SQKZHKLOFPAJCP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 211.27, ALogP 2.54, HBA 3, HBD 0, PSA 41.61, QED 0.77
Compound (SMILES): N#Cc1ccc(C2(n3ccnc3)CCCC2)cc1
InChIKey: ASTKCJOLFBZJKC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 237.31, ALogP 3.07, HBA 3, HBD 0, PSA 41.61, QED 0.81
Compound (SMILES): CN1CCC[C@H]1c1cccnc1.Cl
InChIKey: HDJBTCAJIMNXEW-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cl.N[C@@H]1C2CCC1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: YZJIECALXLTNCG-BPTQXMDWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Inhibition of rat aromatase measured after 2 hrs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnn2)cc1
InChIKey: GIMAXNWIBCVIQO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ncnn2)cc1
InChIKey: PQSGESDQXVWRGN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 286.3, ALogP 2.05, HBA 6, HBD 0, PSA 91.18, QED 0.73
Compound (SMILES): Cl.Clc1ccc([C@H]2CC3CCC2[C@H]3NCc2ccccc2)cn1
InChIKey: PGMOPMSLFHJZGQ-RBVDIROQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.84, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cl.Clc1ccc([C@H]2CC3CCC2[C@@H]3NCc2ccccc2)cn1
InChIKey: PGMOPMSLFHJZGQ-INPIPGCJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.84, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-INIZCTEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)c2cncnc2)cc1
InChIKey: RFVQMQYIYHOBDE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 296.33, ALogP 3.4, HBA 4, HBD 0, PSA 73.36, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)c2cccnc2)cc1
InChIKey: RLVLUGKCKPHKAF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 295.35, ALogP 4.01, HBA 3, HBD 0, PSA 60.47, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=C2CCCCC2)n2cncn2)cc1
InChIKey: YVAOIUMZKHHBSB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 264.33, ALogP 3.37, HBA 4, HBD 0, PSA 54.5, QED 0.84
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(Cl)ccc1-2
InChIKey: GBGCKWMSERCOAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@@H](CC2)[C@@H]1c1ccncc1
InChIKey: XPZLSAZRILMQEG-BHYGNILZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CC(c1ccc(C#N)cc1)(c1ccc(C#N)cc1)n1cncn1
InChIKey: ILTGZTHDMZHADB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 299.34, ALogP 2.83, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): CCC(c1ccc(C#N)cc1)(c1ccc(C#N)cc1)n1cncn1
InChIKey: JFTGLMBCZIISCM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 313.36, ALogP 3.22, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: KWQJLQKBGULBOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: REFKOFQJNBBJBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): COc1cc2c(cc1Br)CC[C@H]1[C@H](c3ccncc3)[C@@H]21
InChIKey: BKRNEVWSNKCMMT-AFAVFJNCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 330.23, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: PZDLRBUQYWMNBR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.3, ALogP 2.74, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2ccnn2)cc1
InChIKey: XDAYQHHBIHOQBB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 303.3, ALogP 2.74, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2ncnn2)cc1
InChIKey: PCEBGUWFQJHMRV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 304.29, ALogP 2.14, HBA 6, HBD 0, PSA 91.18, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: ADAVAHIZKNKQSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 488.85, ALogP 7.05, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: BWHUBPUDNYRPGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.8, ALogP 7.24, HBA 3, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIKey: XKBBCHUAFHDNRE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.31, ALogP 3.35, HBA 4, HBD 0, PSA 65.4, QED 0.74
Compound (SMILES): O=C1/C(=C\c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-KAMYIIQDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VLXCCHGDBPKKAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.27, ALogP 5.9, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: FUJOOFPRNSDVMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 517.24, ALogP 7.89, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: UPIOLXNWOLQQSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 25.83 nM (pChEMBL 7.590000152587891)
Descriptors: MW 551.69, ALogP 8.55, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIKey: PGTCIDPUBJUXTD-UWVGGRQHSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 241.34, ALogP 0.24, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIKey: ZUFOHXXZTMOECH-QWRGUYRKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 255.36, ALogP 0.63, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): CCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIKey: DFWCJPNYAWVSTR-RYUDHWBXSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 269.39, ALogP 1.02, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: MNUYZVNTMQHNEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.17, ALogP 6.12, HBA 1, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: IQLQNNIZPSPERD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.71, ALogP 6.56, HBA 1, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1
InChIKey: ADAPNBZDCCCWBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 496.83, ALogP 7.55, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1
InChIKey: IXUMIDLZWMKIPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 512.82, ALogP 7.25, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(C)C
InChIKey: IJQXRRHHARNIBV-QWRGUYRKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.36, ALogP 0.49, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): O=c1ccoc2cc(Cn3cncn3)ccc12
InChIKey: LZCXPMWLHWKPJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 227.22, ALogP 1.43, HBA 5, HBD 0, PSA 60.92, QED 0.66
Compound (SMILES): CC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIKey: VEBCSYAWQCGSMV-VWYCJHECSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.36, ALogP 0.63, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: OCTCUNGVDUMZHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.16, ALogP 6.67, HBA 1, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: SLQRVPXFPHDCHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.61, ALogP 6.78, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1c(Cl)cccc1-2
InChIKey: CNFNNKXYJJHGKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1ccc(Cl)cc1-2
InChIKey: RMJJGVJZNVHSRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CC[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIKey: VEBCSYAWQCGSMV-DCAQKATOSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.36, ALogP 0.63, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): CC[C@H](C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC
InChIKey: KKFKEHDSJNUMHG-SRVKXCTJSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.39, ALogP 0.88, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2c1ccc1c2CCCC1
InChIKey: ZOMZPMBQMGVDNV-DTQAZKPQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 4.17, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: JDNLJOVGVMXDOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.07, ALogP 6.89, HBA 1, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(c1ccc(I)cc1)c1ccc(I)cc1
InChIKey: ALTGZVPJBKOZHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 633.07, ALogP 6.57, HBA 1, HBD 2, PSA 41.13, QED 0.31
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Br)ccc1-2
InChIKey: NQWIPSXGRNSXMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.008 nM (pChEMBL 11.100000381469727)
Descriptors: MW 534.29, ALogP 6.23, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)CCCc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: GXCMCTYESCNCKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.0052 nM (pChEMBL 11.279999732971191)
Descriptors: MW 469.42, ALogP 5.77, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCCCSC
InChIKey: XJJMVEWEYTXEPI-QWRGUYRKSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.43, ALogP 0.58, HBA 4, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: FIVQYIXYOHOMEF-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Lactobacillus casei dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.44, ALogP 1.61, HBA 8, HBD 5, PSA 194.66, QED 0.31
Compound (SMILES): Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LICPJBQGYLPBOC-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)CCCc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: AGUIPKPCEPDNQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 455.39, ALogP 5.38, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1ccccc1-2
InChIKey: QOVHZRLVLYCCSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 455.39, ALogP 5.47, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CC[C@H](N)C(=O)N1CC[C@H]1C(N)=O
InChIKey: QCELZHAGYBGGKT-WDSKDSINSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 185.23, ALogP -1.19, HBA 3, HBD 2, PSA 89.42, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: SYUQZYSPZLUEIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.33, ALogP 6.07, HBA 1, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C
InChIKey: NBKPAYJLRSYHSE-RYUDHWBXSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 269.39, ALogP 0.88, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C
InChIKey: BWJSLNXXZBEGLH-KBPBESRZSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.44, ALogP 1.66, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): CC[C@H](N)C(=O)N1CCCC[C@@H]1C(N)=O
InChIKey: CRFULCBPWYMTAL-JGVFFNPUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 213.28, ALogP -0.41, HBA 3, HBD 2, PSA 89.42, QED 0.67
Compound (SMILES): S=C(Nc1ccccc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: JQWBRSQRBYVWFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.24, ALogP 6.29, HBA 1, HBD 2, PSA 24.06, QED 0.43
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: GKCWSDRFNXROEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.78, ALogP 6.72, HBA 1, HBD 2, PSA 24.06, QED 0.46
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIKey: LCASDNOITBVYIV-GJZGRUSLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.41, ALogP 1.28, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(C)C1CCCCC1
InChIKey: MKQFMCIKFDFWAT-GJZGRUSLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 309.45, ALogP 1.75, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: HGWFFLZCBHWTEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 510.68, ALogP 6.94, HBA 1, HBD 2, PSA 24.06, QED 0.37
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NN1CCCCC1
InChIKey: FRSGUPFQTQVAPA-STQMWFEESA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 296.42, ALogP 0.48, HBA 4, HBD 2, PSA 78.67, QED 0.79
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: AGVCUVJROUBIKP-YUMQZZPRSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 213.28, ALogP -0.55, HBA 3, HBD 2, PSA 89.42, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: OCUQILXOPJOUAM-WDSKDSINSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 185.23, ALogP -1.19, HBA 3, HBD 2, PSA 89.42, QED 0.57
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: JNTYXKIFNYMZLM-BQBZGAKWSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 199.25, ALogP -0.8, HBA 3, HBD 2, PSA 89.42, QED 0.62
Compound (SMILES): CCC[C@H](N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: NOBVHVGPMMOHAE-YUMQZZPRSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.28, ALogP -0.41, HBA 3, HBD 2, PSA 89.42, QED 0.66
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: AXARLGGBMIBEIZ-IUCAKERBSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.31, ALogP -0.02, HBA 3, HBD 2, PSA 89.42, QED 0.69
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: DZWHFXYOHKJJJA-IUCAKERBSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 227.31, ALogP -0.16, HBA 3, HBD 2, PSA 89.42, QED 0.7
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2ccccc12
InChIKey: BLSYBYJHHMRCSI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 233.27, ALogP 2.96, HBA 3, HBD 0, PSA 41.61, QED 0.68
Compound (SMILES): Cc1oc2c(C#N)ccc(Cn3ccnc3)c2c1C
InChIKey: ACHBWPARVVWKQE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 251.29, ALogP 3.17, HBA 4, HBD 0, PSA 54.75, QED 0.7
Compound (SMILES): CN(C)CC1COc2ccc3nc4n(c3c2C1)CC(CN(C)C)CN4
InChIKey: FIPRRHYNEZXZGC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.48, ALogP 1.75, HBA 6, HBD 1, PSA 45.56, QED 0.92
Compound (SMILES): O=C1N(c2ccccc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: QSODNAABVYLCPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.23, ALogP 5.38, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: HAZDSEVQCDGJTA-RYUDHWBXSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 261.32, ALogP 0.03, HBA 3, HBD 2, PSA 89.42, QED 0.8
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)(C)N
InChIKey: XPMXVLRTYROPLL-JTQLQIEISA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.36, ALogP 0.63, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): O=c1c([C@@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): N#Cc1ccccc1Cn1ccnc1
InChIKey: BVIAXOIXKKTLLM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2ccnc2)cc1
InChIKey: JMMLCWOBZGXIRR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 262.31, ALogP 3.16, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: JEIFXINMIBYIQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in CHO cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 536.68, ALogP 6.03, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CCC1(c2cccc(Cl)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KOADPFCSOUEJBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.81, ALogP 5.01, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCC1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YUEDDVRGRFFUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC
InChIKey: ZRVFDEJOEXGJAX-AAEUAGOBSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.35, ALogP 0.82, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): CCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC
InChIKey: SSFWQTGOIRMGLB-JSGCOSHPSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 289.38, ALogP 1.21, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): CCOc1cccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)c1
InChIKey: RBEKIGIBHFBJFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.41, ALogP 4.76, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): Nc1c2c(nc3c(CO)cccc13)CCCC2
InChIKey: LUWHOGXZYIVPJP-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 228.29, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.79
Compound (SMILES): CCC1(c2cccc(N)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VRVHEQNWLBEUTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 3.94, HBA 4, HBD 1, PSA 57.25, QED 0.73
Compound (SMILES): CCC1(c2ccc(I)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BYQZTVBGDBOEAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CNc1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1
InChIKey: QIZWRTNISFPGTO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-40) protein aggregates
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 377.18, ALogP 4.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1
InChIKey: MVKVWWKDDYBNOJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-40) protein aggregates
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 391.21, ALogP 4.13, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1
InChIKey: BYDBCAPACOXVEH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-40) protein aggregates
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 378.17, ALogP 4.07, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): Nc1ccc(CC2CCc3cc(O)ccc3C2=O)cc1
InChIKey: CDQDFCLUTLXRJB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 267.33, ALogP 2.96, HBA 3, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CCC1(c2cccc(COc3ccccc3)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: HSVDJKGAHNIJBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): C=C(C)CCOCc1ccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)cc1
InChIKey: DUVFPCXHKKBYNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.84, HBA 4, HBD 0, PSA 40.46, QED 0.37
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(I)cc12
InChIKey: IFAJNNUYROKKPW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-40) protein aggregates
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.14, ALogP 3.77, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: JADVWWSKYZXRGX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as inhibition constant
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): Cl.Nc1ccc(CC2CCc3cc(O)ccc3C2=O)cc1
InChIKey: DBHJJQAOKHJDIB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 267.33, ALogP 2.96, HBA 3, HBD 2, PSA 63.32, QED 0.82
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VPJVIMRYVJNTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): CCC1(c2ccc(CNc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: JNJMKXNEZVZYHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.5, ALogP 5.97, HBA 4, HBD 1, PSA 43.26, QED 0.44
Compound (SMILES): CCC1(c2ccc(COc3ccccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BFPHQLQGXWTHSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3ccccc3C(C)=O)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XBKNQCODYLEAAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.52, ALogP 6.14, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CCC1(c2ccc(CNc3cccc(F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IBPBIJYTXQTRFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.49, ALogP 6.11, HBA 4, HBD 1, PSA 43.26, QED 0.42
Compound (SMILES): CCC1(c2ccc(COc3cccnc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: FLQQONTUUBUFGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(Cn3ccsc3=N)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NZHCULGQZLNYML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.52, ALogP 4.75, HBA 6, HBD 1, PSA 60.01, QED 0.52
Compound (SMILES): CCC1(c2ccc(CCc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YCAYBIHPNVWLEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 6.14, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CCC1(c2cccc(Cl)c2)Cc2ccccc2-n2cccc2C1=O
InChIKey: BBHRXLPMHTVRTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.83, ALogP 5.22, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild-type reverse transcriptase of HIV-1
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1
InChIKey: LBANEDOFRZCTHP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase derived from human K562 cell extract incubated for 30 mins by TRAP assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.43, ALogP 3.61, HBA 4, HBD 2, PSA 53.18, QED 0.59
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: LLAPFSUYQVWFDD-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.47, ALogP 1.63, HBA 8, HBD 6, PSA 197.31, QED 0.3
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: DGRMTNYOVDPDTP-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CCc2cc(O)ccc21
InChIKey: HNYNQFHAPYTDTM-UKTHLTGXSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.19, ALogP 4.37, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)CC
InChIKey: PNJDYAHUHFUFJQ-RYUDHWBXSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of TPPII in rat cerebral membrane
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 269.39, ALogP 1.02, HBA 3, HBD 2, PSA 75.43, QED 0.71