lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1C#Cc1ccccc1
InChIKey: TVWVDSHAFHMKQL-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 491.59, ALogP 6.13, HBA 5, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: GDJJFLDVGZBMHA-VQWJLTMZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.7, ALogP 2.62, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: DMJAKJXRBBTEDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 618.16, ALogP 2.82, HBA 9, HBD 2, PSA 134.51, QED 0.25
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: SXQPECMJHHMDFO-DUGYJJFCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 713.89, ALogP 2.44, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PVHMTQKFPXCDJQ-XHPANXIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 756.91, ALogP 0.73, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(c3)c(=O)ccn4C)c2)CCOCC1
InChIKey: VOEFQHBPNGUXJO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)O)cc1
InChIKey: OVBWZPZKGQVVOG-HBFSDRIKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.54, ALogP 2.17, HBA 6, HBD 4, PSA 116.17, QED 0.45
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: NHJXUXHFNPXRKO-CCFHIKDMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.59, ALogP 6.48, HBA 5, HBD 1, PSA 68.12, QED 0.23
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: VNOJLQKLDZEPPC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 338.5, ALogP 6.7, HBA 1, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)CC1
InChIKey: QTLDMCSKGVVWBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 607.15, ALogP 5.49, HBA 8, HBD 1, PSA 105.41, QED 0.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZORPUYWQSMGBV-ZIUUJSQJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](O)CC
InChIKey: YZCWZTFSJLJQLC-UHBCUYOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 654.9, ALogP 2.1, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2C[C@@H](O)C1N2C
InChIKey: AFEGPFDFZHEVOA-IOCOHYSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc([N+](=O)[O-])ccc3c2OCC2CCCN(C)C2)c1
InChIKey: FFBZPYTZFNIKPI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.5, ALogP 4.85, HBA 6, HBD 1, PSA 88.73, QED 0.47
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]c3ccccc3c2C1CN1CCCC1
InChIKey: SRBDHMOWSKFOIL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: SZYHWSXMVYZTKX-YYDJUVGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 460.49, ALogP 4.82, HBA 7, HBD 1, PSA 111.26, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: TWWFAXQOKNBUCR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.83, ALogP 4.37, HBA 6, HBD 1, PSA 85.32, QED 0.48
Compound (SMILES): CCCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: LPQVAVPSPDUKLD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.71, ALogP 9.65, HBA 1, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(OC(C)C)c1
InChIKey: PWGZOUCWGRTPSM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.24, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1C#Cc1ccccc1
InChIKey: DQVGGZDGXRHKST-UUDCSCGESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.61, ALogP 6.52, HBA 5, HBD 1, PSA 68.12, QED 0.16
Compound (SMILES): CCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: FMYSGTGBHXHQGR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.6, ALogP 8.09, HBA 1, HBD 2, PSA 41.13, QED 0.39
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: YSTHUTDINUQVFV-RSYZFUPGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 582.76, ALogP 0.86, HBA 7, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)CC
InChIKey: YZORPUYWQSMGBV-QZLCNWOESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 622.83, ALogP 1.8, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): O=C(NCC(=O)N1[C@@H](c2cccc(O)c2)CC[C@H]1C(=O)O)[C@@H](S)Cc1cccc(O)c1
InChIKey: RIPSLZPJCFUKRL-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 444.51, ALogP 1.87, HBA 6, HBD 5, PSA 127.17, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HKKQIJXFSLFFQQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 352.52, ALogP 6.87, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: ZPWPLRROIGBSKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 504.93, ALogP 3.36, HBA 11, HBD 2, PSA 158.88, QED 0.19
Compound (SMILES): CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC/N=C(\S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UFJYUSGISGEOOF-QKUYTOGTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 727.01, ALogP 1.9, HBA 8, HBD 7, PSA 181.69, QED 0.05
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: GNXRLNXFKDAFQU-ABTFIVDISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 654.83, ALogP 0.79, HBA 9, HBD 5, PSA 183.6, QED 0.15
Compound (SMILES): O=C(O)CCCCCCCCC/C=C/C=C/C(O)CC1CCCC1
InChIKey: NJGNZPNARXXPQG-XOBDNCQPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 336.52, ALogP 5.64, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): COC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: ITFWLAOOLMWNLG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
InChIKey: JSFUMBWFPQSADC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 268.28, ALogP 0.79, HBA 6, HBD 4, PSA 138.22, QED 0.44
Compound (SMILES): COc1ccc(-c2csc3nc(=O)cc(N)n23)cc1
InChIKey: MLNHYWWTTFZRTB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 273.32, ALogP 2.01, HBA 6, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: QIRLPOLDPZAUHX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.77, ALogP 10.43, HBA 1, HBD 2, PSA 41.13, QED 0.23
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: GQBDYNYRVJQNPD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.68, ALogP 9.26, HBA 1, HBD 2, PSA 41.13, QED 0.3
Compound (SMILES): CCCc1nc(SC)c(C(O)(CC)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: VHKABADSXRJRMN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 636.8, ALogP 5.14, HBA 8, HBD 4, PSA 150.62, QED 0.15
Compound (SMILES): CCCc1nc(SC)c(C(C)(O)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: QFCPLKARNPDAKF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 622.77, ALogP 4.75, HBA 8, HBD 4, PSA 150.62, QED 0.17
Compound (SMILES): CCCc1nc(SC)c(C(O)C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: ABGUYQYTMFLCKQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 608.74, ALogP 4.58, HBA 8, HBD 4, PSA 150.62, QED 0.17
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(c3)ncc(=O)n4C)c2)CCOCC1
InChIKey: OQGCOMYJISBYJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.43, ALogP 3.3, HBA 6, HBD 0, PSA 62.58, QED 0.66
Compound (SMILES): Nc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1
InChIKey: WUZXVGAJYSRIFG-QYZOEREBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.53, ALogP 1.75, HBA 6, HBD 5, PSA 132.96, QED 0.33
Compound (SMILES): CCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: FLITVOJNKKPGBK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.66, ALogP 8.87, HBA 1, HBD 2, PSA 41.13, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: NYNDPLJLANWLSK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.63, ALogP 8.48, HBA 1, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): CCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: UQGDQZHZKJJYTQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.58, ALogP 7.7, HBA 1, HBD 2, PSA 41.13, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: FUSUHIRVQYAQEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.1, ALogP 3.75, HBA 8, HBD 2, PSA 114.2, QED 0.3
Compound (SMILES): CCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: DFRLPVMELUYXPH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.5, ALogP 6.53, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: RPFBOOVVBZUEDC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 366.55, ALogP 7.31, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: TVECITLFQKJFNC-OJJQZRKESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.65, ALogP 3.02, HBA 5, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: CMBMUMLHXBRFFP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in cholesterol-fed rabbits.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.74, ALogP 10.04, HBA 1, HBD 2, PSA 41.13, QED 0.25
Compound (SMILES): COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3OC)CC[C@H]2C(=O)O)cc1
InChIKey: RNXQKWJGTTWJCQ-DYXWJJEUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 472.56, ALogP 2.48, HBA 6, HBD 3, PSA 105.17, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PBJARZNGNUUMIK-XTSZIGBQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 866.05, ALogP -0.16, HBA 11, HBD 10, PSA 298.53, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCOCC1
InChIKey: DKIZRNDMUNKRJV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cell division cycle 25 (Cdc25) phosphatase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.61, ALogP 5.45, HBA 5, HBD 0, PSA 67.82, QED 0.14
Compound (SMILES): CSC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: BKQMICVDRKWDRF-OJJQZRKESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.65, ALogP 3.02, HBA 5, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)CCCCC(=O)Nc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1
InChIKey: YWLLEUSTBASKAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 444.44, ALogP 3.24, HBA 6, HBD 4, PSA 151.26, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C)cc2C(=O)O)c(C(=O)O)c1
InChIKey: ZRLHQYRMFQVVEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.44, ALogP 3.84, HBA 4, HBD 4, PSA 132.8, QED 0.46
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: GLZLZRHLPUFKOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 453.28, ALogP 4.53, HBA 4, HBD 4, PSA 132.8, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)nc1
InChIKey: NAOHAROVWHZEOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 563.16, ALogP 4.51, HBA 5, HBD 4, PSA 145.69, QED 0.35
Compound (SMILES): CC1CCCCC1(c1ccccc1)N1CCCCC1
InChIKey: CBVUKHMVMNBFQP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1CCC(c2ccccc2)(N2CCCCC2)CC1
InChIKey: REOAQFWFJYSNPN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity by displacement of [3H]TCP from PCP N-methyl-D-aspartate glutamate receptor of tissue homogenate preparation of rat brain without cerebellum (in vitro)
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: DKSHYYFVJZOTGL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.71, ALogP 6.9, HBA 2, HBD 4, PSA 86.02, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: XLWOXYSITVACEO-SKBLUVQWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 934.17, ALogP 1.4, HBA 11, HBD 10, PSA 298.53, QED 0.06
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: PCJZMPHSEHTGOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 589.16, ALogP 4.39, HBA 8, HBD 2, PSA 114.2, QED 0.25
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: YHCFZPZXTBTPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 603.19, ALogP 4.78, HBA 8, HBD 2, PSA 114.2, QED 0.17
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: CDIMJEGYWSSELL-AQJXLSMYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1017.19
Compound (SMILES): CCCCCCCCCCCCCCC(COCc1ccccc1)NC(=O)CCC(=O)O
InChIKey: SUZYCFXZMWIHPI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: P47713
Assay: Effect on cytosolic Phospholipase A2 (PLA2) activity at a concentration of 100 uM
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 447.66, ALogP 6.64, HBA 3, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2[C@@H](O)CC1N2C
InChIKey: SJWSSPYRKIZOGG-RUXDESIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCC(COCc1ccccc1)NC(=O)CCCC(=O)O
InChIKey: BACZPDDISHCEER-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: P47713
Assay: Effect on cytosolic Phospholipase A2 (PLA2) activity at a concentration of 100 uM
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 461.69, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.18
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIKey: CHSQDJYRTBPAPX-BEOHRZGDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Binding affinity to recombinant human Steroid 5-alpha-reductase type I was evaluated
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 494.99, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(Cl)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: TXJCFDYEFCQRCZ-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.1, ALogP 6.49, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: HBOBRHZGDJYMCV-CZVYFBLQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 889.91, ALogP 6.31, HBA 17, HBD 6, PSA 291.75, QED 0.05
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCCCCCCCC5)cc4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: WLCJTWRWXNTRET-KPJFAVJXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 890.13, ALogP 8.6, HBA 13, HBD 5, PSA 196.68, QED 0.11
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-MRXNPFEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C(F)(F)F)N=C(C)/C(=C(/O)OCC)C1C#Cc1ccccc1
InChIKey: XIYLDRCFTRPPIE-KNTRCKAVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 407.39, ALogP 4.31, HBA 5, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1
InChIKey: FKOHSYGDMKTNKS-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.73, ALogP 7.23, HBA 2, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: FVNJQIUNJUDCNE-SKBLUVQWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 928.12, ALogP 0.67, HBA 11, HBD 10, PSA 298.53, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ZNUTWYPCQLLNMQ-LYRWKLJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.73, ALogP 0.89, HBA 7, HBD 6, PSA 173.93, QED 0.16
Compound (SMILES): CCCCCCCCN(CCCCCCCC)/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: NBACJDQSNFDOAH-PZGXHWRPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Mus musculus
UniProt: Q8K409
Assay: Ability to inhibit mouse beta DNA polymerase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 948.25, ALogP 10.41, HBA 13, HBD 5, PSA 196.68, QED 0.03
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4oc(=O)ccc4c3)c2)CCOCC1
InChIKey: ZKFXVONAFJUDHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-LPO (5-lipoxygenase)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.4, ALogP 4.16, HBA 5, HBD 0, PSA 57.9, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccccc2)CC2[C@@H](O)CC1N2C
InChIKey: LIYDQJCDMBBSPX-IHXHZNKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 275.35, ALogP 1.4, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)CCc3ccccc32)c1
InChIKey: WBMOCZFURZJQTK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 568.63, ALogP 4.11, HBA 5, HBD 4, PSA 139.95, QED 0.33
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)C(=O)NC4=O)CCc3ccccc32)c1
InChIKey: QENGHMDIQHSGLU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.61, ALogP 3.77, HBA 5, HBD 5, PSA 148.74, QED 0.29
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)CCC4)CCc3ccccc32)c1
InChIKey: DGIZXAPHRQPHRE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.65, ALogP 5.37, HBA 3, HBD 4, PSA 102.57, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(C(F)(F)F)ccc3c2OCCC2CCCCN2C)c1
InChIKey: IODGDPAFYOIVDN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 6.5, HBA 4, HBD 1, PSA 45.59, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Br)ccc3c2OCCC2CCCCN2C)c1
InChIKey: SNKBTPCBBFBFMO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.42, ALogP 6.24, HBA 4, HBD 1, PSA 45.59, QED 0.48
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4ccoc4c3)CCc3ccccc32)c1
InChIKey: SZUHKXHQYYDSLL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 525.61, ALogP 5.63, HBA 4, HBD 4, PSA 115.71, QED 0.26
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4ccsc4c3)CCc3ccccc32)c1
InChIKey: MJTJCMVJZHHOOI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 541.68, ALogP 6.1, HBA 4, HBD 4, PSA 102.57, QED 0.24
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: LJNPCBNSEXDPCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 604.13, ALogP 2.43, HBA 9, HBD 2, PSA 134.51, QED 0.26
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: UAGQBZXOHKNJRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 4E receptor expressed in C6 glial cells using [3H]GR-113808 as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 617.21, ALogP 5.17, HBA 8, HBD 2, PSA 114.2, QED 0.15
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccs1
InChIKey: WZFJRUZYGPZGFO-DTQAZKPQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.43, ALogP 3.95, HBA 6, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1cccnc1
InChIKey: COCMDKLCGPHEHY-RELWKKBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(C)=O)C1C#Cc1ccccc1
InChIKey: GJHYUVGBLVHQNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.46, ALogP 4.09, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)COC1
InChIKey: ANBJSLHDWHIPSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.39, ALogP 4.29, HBA 3, HBD 0, PSA 27.69, QED 0.7
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2CCCCC(NC(=O)Nc3ccccc3)C2=O)c1
InChIKey: ZPGNYUQVCLDPJA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.54, ALogP 3.92, HBA 3, HBD 4, PSA 102.57, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1CN1CCCC1
InChIKey: SNEYMUAQCKBVHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.39, ALogP 5.24, HBA 2, HBD 1, PSA 39.34, QED 0.6
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2sccc2C1CN1CCCCC1
InChIKey: CFDUQHHQBATUFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 423.41, ALogP 5.21, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2sccc2C1CN1CCCCC1
InChIKey: AWRJQLFBUIUNHN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.52, ALogP 4.92, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccccn1
InChIKey: QHYDNYDBCGHTJQ-RELWKKBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.46, ALogP 4.42, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CCCCc1nc(SC)c(C(O)n2cnnn2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: QFTYDKMPIJFGCE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus membrane by [125I]AII displacement.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 646.8, ALogP 4.38, HBA 11, HBD 3, PSA 156.92, QED 0.16
Compound (SMILES): CCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1
InChIKey: MKAJQJWETORWFU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 445.52, ALogP 4.3, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1
InChIKey: KEPKKUKRTDFXHZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium hominis DHFR
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 359.82, ALogP 3.08, HBA 7, HBD 3, PSA 108.31, QED 0.64
Compound (SMILES): COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: DFJKLTLXNZYVRM-RBBKRZOGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.93, ALogP 3.51, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1c1ccccc1
InChIKey: VIDSQWNAFHJCDL-FCDQGJHFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.47, ALogP 5.03, HBA 5, HBD 1, PSA 68.12, QED 0.55
Compound (SMILES): CCNC(=O)C1=C(c2ccccc2)N(COCC)C(C)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIKey: CGZLXTNBAIZSMX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 472.59, ALogP 4.35, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1C#Cc1ccccc1
InChIKey: NGYVWUCYIMFLPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat brain membranes.
Measurement: Ki = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 414.51, ALogP 3.64, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC[C@H](O)[C@@H]2CCC1=CCOC1=O
InChIKey: XTKHJBOSUKYGFX-MUVVRUGBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.46, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCc3ccccc32)c1
InChIKey: MPVONAQDMLYDNF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.59, ALogP 4.79, HBA 5, HBD 4, PSA 145.71, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(Br)cc1C(=O)O)Nc1ccc(Br)cc1
InChIKey: LKXVZIINNOKKQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 498.17, ALogP 5.05, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCCCCC(O)/C=C/C#CCCCCCCCCC(=O)O
InChIKey: OLZWZHUOCMHZIC-DTQAZKPQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 308.46, ALogP 4.69, HBA 2, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: YJNZVXWSDLXUFD-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.15, ALogP 1.01, HBA 5, HBD 2, PSA 109.9, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: IUBJRDXEGAYCQB-ZLXUVULKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain beta-secretase, using MBPC125Swe (maltose-binding-protein C-125 Swedish) assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 894.1, ALogP 0.47, HBA 11, HBD 10, PSA 298.53, QED 0.05
Compound (SMILES): COc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: XBMWQRZMZDCXNK-RBBKRZOGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.49, ALogP 2.86, HBA 5, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3c2Cl)cc(OC)c1OC
InChIKey: OHFBAALLVAUGLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase (DHFR) of in rat liver
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.87, ALogP 3.11, HBA 8, HBD 2, PSA 108.75, QED 0.65
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2[C@@H](O)CC1N2C
InChIKey: GHLRGYOXQFGHEE-RUXDESIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.32, ALogP 1.59, HBA 4, HBD 1, PSA 49.77, QED 0.84