lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)nc(O)c2cc1OC
InChIKey: STDAUJHFBQBVBF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 2.6, HBA 6, HBD 2, PSA 93.57, QED 0.77
Compound (SMILES): CN(C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)C1CC1
InChIKey: HNYCLIXXFVNJEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.43, ALogP 3.89, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1cccc(Cl)c1CC2
InChIKey: WTSAZZJEZMYESQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 280.76, ALogP 4.24, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCCCC1=C(C)Cc2c1nc1ccccc1c2N
InChIKey: GIQPLFPYJMGTFV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 252.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CC1=C(C)c2nc3ccccc3c(N)c2C1
InChIKey: JDBFUNKEBJSDBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 210.28, ALogP 3.17, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: MCDVAZDSWVFMGC-OAHLLOKOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.43, ALogP 0.75, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CC1Cc2c(nc3ccccc3c2N)C1(C)O
InChIKey: LEKKTQIRJGFRFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 228.29, ALogP 2.22, HBA 3, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCCC2
InChIKey: MUNJEFGPDSDLMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 275.36, ALogP 3.84, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCC2
InChIKey: DWFSIOVCWIRSFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 261.33, ALogP 3.45, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1-c1ccccc1
InChIKey: IIWBQXFVMVWJRZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 327.38, ALogP 4.39, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: ZSPZSZMUOMBLFZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 281.31, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)CC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: QCZHEUFYXFXANT-HHHZSKEXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 555.72, ALogP 5.25, HBA 3, HBD 4, PSA 111.29, QED 0.26
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CN(CCCc1ccncc1)CC3
InChIKey: HRIFUBQUULPVIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.39, ALogP 3.69, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: NCIVMBVZAUECOS-IEBWSBKVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 421.54, ALogP 2.16, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: KUFOCIILMPNBEI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 240.35, ALogP 3.64, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCCc1ccccc1)CC(=O)NO
InChIKey: UICDMTYNXJBPNZ-PKTZIBPZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 453.58, ALogP 3.16, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCc1ccccc1-2
InChIKey: KNVYGKRLWWWPMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 260.34, ALogP 3.97, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: AIAMQBKMZVAHHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.29, ALogP 5.66, HBA 5, HBD 0, PSA 52.19, QED 0.36
Compound (SMILES): OCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: QJONDYJKMHCZCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 274.34, ALogP 2.75, HBA 2, HBD 2, PSA 39.26, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)NO
InChIKey: SNQRPCRWYVZYNW-YGRLFVJLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.39, ALogP 0.47, HBA 4, HBD 5, PSA 123.32, QED 0.37
Compound (SMILES): O=c1ccc(-c2c(-c3cccc(Cl)c3Cl)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: CYLBEDISTPRRAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.19, ALogP 6.83, HBA 5, HBD 0, PSA 52.19, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: UVQGFDQHVVFXBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.53, HBA 3, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1CCCCc1nccs1
InChIKey: QQLXEKRGAGDWBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 337.49, ALogP 4.71, HBA 3, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): c1csc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: MVZQFWPPZDOLHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.5, ALogP 5.31, HBA 2, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1
InChIKey: BPPRDRKLCGZUHF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.87, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: NXZSDPWQJGOVBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.47, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: FKGMXMLKUGPSGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 303.45, ALogP 4.18, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: UWOJGRHXHUGQNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 3332 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.46, ALogP 4.05, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN(CCN1C3CCC1c1c([nH]c4ccccc14)C3)C2
InChIKey: CTQHCPZZSHQSPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 343.47, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)cc1
InChIKey: PHPULJQCMNHJMS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Nc1c2ccccc2nc2c1cnc1cc(Cl)ccc12
InChIKey: SPULWVRBHAEJOM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.73, ALogP 4.17, HBA 3, HBD 1, PSA 51.8, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2cccs2)cc2c1OCC2(C)C
InChIKey: XLDKMNHAXYWQCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 314.45, ALogP 4.95, HBA 3, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N
InChIKey: OEZAABQDNYILBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 276.34, ALogP 3.59, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: LDTJNZDBCMEMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(-c2csc(N=C(N)N)n2)cc2c1OCC2(C)C
InChIKey: GGXFKADPPPKJCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.48, ALogP 3.68, HBA 4, HBD 2, PSA 86.52, QED 0.64
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
InChIKey: SGMZXGQIMCPURW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: BLVVWPOJELUFFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: OIGIUWIAMJSRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN3CCCCC3)CC1(c1cccc(O)c1)C2
InChIKey: FXROOLOZZNPVGG-USJDDBKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE from Opioid receptor delta 1 of rat brain
Measurement: Ki > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 489.7, ALogP 4.74, HBA 4, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): CCN(CCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2cn3ccsc3n2)cc2c1OCC2(C)C
InChIKey: XRSLWJGSCSCHSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.47, ALogP 5.03, HBA 4, HBD 0, PSA 26.53, QED 0.63
Compound (SMILES): Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
InChIKey: ZNFMHLDBJPAFEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was evaluated for functional antagonism of Neuropeptide Y receptor Y5 activity in cellular Ca flux
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.45, ALogP 4.55, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 520.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccnc1
InChIKey: PYMHIZVDPYADOG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 357.41, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: GUBFCRRROPCIOI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 384.48, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)CC(N)=O)c3ccccc32)cc1
InChIKey: HCHRHEOEQGZPRT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.57, ALogP 4.15, HBA 4, HBD 2, PSA 95.74, QED 0.57
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCCN=C(N)N)CC1(c1cccc(O)c1)C2
InChIKey: ZZQYXVBHUCVXMF-CPDVPPIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE from Opioid receptor delta 1 of rat brain
Measurement: Ki = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 477.65, ALogP 2.92, HBA 4, HBD 4, PSA 116.97, QED 0.25
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCCN(C)C)CC1(c1cccc(O)c1)C2
InChIKey: UXUWQRWGVZEJFT-MKGBJFALSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE from Opioid receptor delta 1 of rat brain
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 463.67, ALogP 4.2, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(-c2cccs2)cc2c1OCC2(C)C
InChIKey: KXCJXXZNWBYCRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 286.44, ALogP 5.38, HBA 2, HBD 0, PSA 9.23, QED 0.68
Compound (SMILES): CC1(C)CC(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)=NO1
InChIKey: RKGGTHPEGXJODP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.43, ALogP 4.56, HBA 3, HBD 0, PSA 30.82, QED 0.76
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1
InChIKey: BHBOTTMNPGXYAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 216.26, ALogP 2.66, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): Cc1cc(C)c2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: HTDJZMISNHTPTM-CCEZHUSRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 248.31, ALogP 3.44, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: JLAXJZRUAXLLMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.59, ALogP 6.32, HBA 7, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): COc1cc(Br)c2occ3c2c1[C@H](CN)CC3
InChIKey: MCSPMJGZGOTGPU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 296.16, ALogP 3.19, HBA 3, HBD 1, PSA 48.39, QED 0.93
Compound (SMILES): CCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: ZBLZPYUIJXDMGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.39, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(Nc2ccccc2C(=O)O)cc2c1OCC2(C)C
InChIKey: VAMTWVNBDCAGTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.44, ALogP 5.1, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NN2CCC=N2)cc2c1OCC2(C)C
InChIKey: AOLYIHGSBQNUIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 3.67, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.13, ALogP 1.72, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ZDRKWFOPEONBOM-OUKQBFOZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 265.25, ALogP 2.11, HBA 5, HBD 3, PSA 129.9, QED 0.33
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(Cl)cc12
InChIKey: DFMYMBOVJFENDP-BUHFOSPRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 254.7, ALogP 2.85, HBA 3, HBD 3, PSA 86.76, QED 0.54
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: AUCHXXIFGAHPKU-YUMQZZPRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: AUCHXXIFGAHPKU-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: LULFDNNADUTNOM-HIYXNICHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 585.7, ALogP 4.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIKey: HCLAUXCJQUNKKP-BUHFOSPRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 346.15, ALogP 2.81, HBA 3, HBD 3, PSA 86.76, QED 0.42
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: QTAKCQDISKEWPT-BUHFOSPRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 299.15, ALogP 2.96, HBA 3, HBD 3, PSA 86.76, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: QAWBIEIZDDIEMW-FPYGCLRLSA-N
Target: Pup--protein ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNU7
Assay: Inhibition of Mycobacterium tuberculosis PafA expressed in Escherichia coli BL-21(DE3) assessed as inhibition of pup-ylation using Mtb PanB substrate by SDS-PAGE analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 374.48, ALogP 5.62, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cs1
InChIKey: YUAOWJBCURIMGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.51, ALogP 3.84, HBA 7, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: IMLVDZRNXHKROA-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity using [125I]ABA against human Adenosine A3 receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 509.31, ALogP 0.37, HBA 9, HBD 4, PSA 140.21, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: STJCFOPXJIECBK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Binding affinity against rat Neuropeptide Y receptor Y5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C1CCC(c2c(-c3ccc(F)cc3F)nc3ccccn23)=NN1c1c(Cl)cccc1Cl
InChIKey: GPXMVHRMRPADJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.29, ALogP 6.12, HBA 4, HBD 0, PSA 49.97, QED 0.36
Compound (SMILES): Cc1ccccc1N1N=C(c2c(-c3ccc(F)cc3Cl)nc3ccccn23)CCC1=O
InChIKey: FMCXTTHVULYFDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.89, ALogP 5.63, HBA 4, HBD 0, PSA 49.97, QED 0.42
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3cccc(Cl)c3Cl)nc3ccccn23)ccc1=O
InChIKey: BOWHHQDNSQZWEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.32, ALogP 5.83, HBA 5, HBD 0, PSA 52.19, QED 0.35
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 211.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: DWUKVVALJWDAKP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 194.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): CCCOc1cc(Cc2c(N)nc(N)nc2CC)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: AASOHLRCOMFYBT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 482.58, ALogP 4.19, HBA 9, HBD 2, PSA 123.97, QED 0.39
Compound (SMILES): c1ccc(CCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YPYBLULGXVPCAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.5, ALogP 5.64, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): c1ccc(CCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YUKBVZQFSKIXRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 316.45, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3Cl)nc3ccccn23)ccc1=O
InChIKey: OUVNUGZFBADGIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.87, ALogP 5.32, HBA 5, HBD 0, PSA 52.19, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: XVRRLCDIHFGWQI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DRVXIPMHENHGQH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 187.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 274.32, ALogP 1.64, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(F)cc21
InChIKey: LQAQNZBRQVCETM-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 299.26, ALogP 2.69, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21
InChIKey: GXSCFBFBNQZZJL-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 363.15, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccc(Cl)cc21
InChIKey: RFCQIYCQPYAQKC-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 315.71, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: CCPOUFJZMAONLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OTGMDPZBQYYTPF-OCSVHVNCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 619.77, ALogP 2.63, HBA 6, HBD 5, PSA 150.78, QED 0.16
Compound (SMILES): c1ccc(CCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: ZWVYJKKPUUUTFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.42, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): c1ccc(CN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: PQZAXDIYQMDNRT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 288.39, ALogP 4.43, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Clc1ccc(CCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1Cl
InChIKey: KQHWFSJEUGZFOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.31, ALogP 5.78, HBA 1, HBD 1, PSA 19.03, QED 0.62
Compound (SMILES): c1ccc(CCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIKey: CIMSZEBDSUDLPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.55, ALogP 5.99, HBA 2, HBD 0, PSA 8.17, QED 0.4
Compound (SMILES): COc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: STDHINPODVHROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 223.28, ALogP 2.8, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: FNYSJYOTGKRVBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 214.29, ALogP 2.55, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1
InChIKey: SKZQZGSPYYHTQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): C(=C/c1ccccc1)\CN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: IAERDBQBVRZFGA-RMKNXTFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.43, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1ccccc1N1N=C(c2c(-c3ccc(F)cc3F)nc3ccccn23)CCC1=O
InChIKey: GDPTYJPHMSZXDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.43, ALogP 5.12, HBA 4, HBD 0, PSA 49.97, QED 0.47
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)c1
InChIKey: DBLVBZCVQQNBML-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 301.73, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21
InChIKey: NWUYWKYKVCEBTP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.15, ALogP 3.72, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccc(Cl)c1
InChIKey: DTCHNWYQYUTVHL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.87, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: DLZVHVLNGKHMAT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.55, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c2ccccc21
InChIKey: RVRBBMLDJGOSIK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.41, ALogP 6.29, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c2ccccc21
InChIKey: DTXYGININMLAPB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.41, ALogP 6.29, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): O=C1CCC(c2c(-c3ccc(F)cc3Cl)nc3ccccn23)=NN1c1ccccc1Cl
InChIKey: ACYIZUWARCOLDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.3, ALogP 5.98, HBA 4, HBD 0, PSA 49.97, QED 0.38
Compound (SMILES): O=C1C(=O)N(C(=O)OCc2ccccc2)c2ccccc21
InChIKey: YDHPGKMAVWLLPZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.55, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3F)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: XQOXBLZAGOVRCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.28, ALogP 5.8, HBA 5, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3F)nc3ccccn23)ccc1=O
InChIKey: NVYYXGQQJYMXCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.42, ALogP 4.8, HBA 5, HBD 0, PSA 52.19, QED 0.43
Compound (SMILES): O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIKey: LMUQHXHWJWQXSD-PMACEKPBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [3H]-L-364,718 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 436.31, ALogP 4.85, HBA 2, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: ORNKWELBWBJVHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 428.41, ALogP 5.71, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCN1Cc2ccccc2C1
InChIKey: MPKSTKAGDZAZCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.49, ALogP 4.77, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC by Hot Spot filtration binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: VYNAEZGAUWDKEZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 5.71, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CCCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: XLLDPLOTIOIWDK-UCJDAUIDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity was measured on bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 681.94, ALogP 5.23, HBA 8, HBD 4, PSA 146.88, QED 0.17
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29