lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RTPXKIITNMOTOD-RMTZWNOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.67, ALogP 5.6, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
InChIKey: WAAVMZLJRXYRMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against arachidonate 5-lipoxygenase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.47, ALogP 5.28, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)C(=O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: IYTHPNDOVFLZCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 688.56, ALogP 6.35, HBA 6, HBD 3, PSA 147.43, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: XTVJCIYMMNRSNG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 672.64, ALogP 5.58, HBA 7, HBD 2, PSA 144.27, QED 0.11
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: SXFIPURNTUMNDL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 715.66, ALogP 5, HBA 8, HBD 3, PSA 173.37, QED 0.09
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: VZMPXRPOYBIXJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.4, ALogP 1.29, HBA 9, HBD 2, PSA 170.05, QED 0.26
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccco1
InChIKey: SJCOIXPRMXVMDX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 219.24, ALogP 1.3, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: OQBQWDSSUDLMTA-RMTZWNOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 562.67, ALogP 6.48, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): Cc1nn(-c2ccccc2)c(-c2ccccc2)c1CC#N
InChIKey: DSWZCGSZXQUWRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit mutant P236L reverse transcriptase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 273.34, ALogP 3.91, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIKey: BAOZVZLVHANZCO-PYPSMOBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 570.77, ALogP 7.28, HBA 3, HBD 3, PSA 95.5, QED 0.18
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: SAJIBYZMJURFDN-TVZXLZGTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.57, ALogP 6.77, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)c1ccccc1
InChIKey: PRIBWEDDPMECKZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.81, ALogP 5.78, HBA 2, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: XZLQCWJPAKCNQB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.36, ALogP 5.12, HBA 2, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: GJWCMELEZPWLGX-RMTZWNOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 562.67, ALogP 6.48, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)OC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: OGCXCGPUOHWTTK-KWXIBIRDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.71, ALogP 5.25, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(C2CCCCCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: PHPNJCKHSRLBDB-KWXIBIRDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.75, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(N)c2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIKey: PMABCPFRGPPVJY-CKIYMEHHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.76, ALogP 6.94, HBA 4, HBD 4, PSA 121.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NAUCBJQHAWOWPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 6.22, HBA 3, HBD 3, PSA 111.9, QED 0.16
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2c1=O
InChIKey: PCKXZNBJTANMBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.38, ALogP 1.13, HBA 6, HBD 3, PSA 137.91, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HYYOGEHGCDIFER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.53, ALogP 3.05, HBA 10, HBD 1, PSA 159.19, QED 0.2
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: ZLQYROHKEPJEIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.45, ALogP 2.17, HBA 9, HBD 2, PSA 170.05, QED 0.23
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QYPDSNCYTUHFDC-GDZMZIAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 654.87, ALogP 1.86, HBA 8, HBD 5, PSA 166.53, QED 0.15
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1
InChIKey: KWLQLHIFFCXIEX-JRTRUGKUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 710.98, ALogP 3.28, HBA 9, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): O=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)NCCN1CCOCC1
InChIKey: WDEUXEWUKXQQMN-NROWOOLRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 760.96, ALogP -0.13, HBA 10, HBD 6, PSA 207.32, QED 0.11
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: VTAARTQTOOYTES-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 (unknown origin)
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIKey: UYDRRQPGDSIMNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2c1=O
InChIKey: CHPRNZLPZFCTIM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striatal membranes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 322.3, ALogP -0.14, HBA 6, HBD 3, PSA 137.91, QED 0.56
Compound (SMILES): O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: YXZIPKWVAWBGPL-JLHYYAGUSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.52, ALogP 7.38, HBA 2, HBD 2, PSA 74.6, QED 0.17
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: SPOYPAQQYPYRKF-TVZXLZGTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 563.57, ALogP 6.77, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 1 enriched rat brain microsome preparation.
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: IZDWSIZSMHRZPZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 636.47, ALogP 6.75, HBA 3, HBD 4, PSA 132.13, QED 0.08
Compound (SMILES): NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-WUMONGPASA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-SWWZKJRFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2ccccc2o1
InChIKey: HPZOOQXHLMXNNR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 269.3, ALogP 2.45, HBA 4, HBD 1, PSA 60.06, QED 0.72
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: UIOBFFKNGCFAHB-UWPQIUOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki  17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 629.86, ALogP 5.54, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-CGRWFSSPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli BL21(DE3) pLysS cells using S-tetralol as substrate
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(OC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: FAJSWDUTNDYTOS-CMTIAEDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.7, ALogP 5.47, HBA 4, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIKey: ZHGSMGISRFOLHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)c(Cl)cc3n2n1
InChIKey: GDAQQIJFABGZJS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the NMDA receptor-ion channel complex was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.07, ALogP 1.99, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): CCc1c(CCO)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: PFUUNMWVTPKJSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit mutant P236L reverse transcriptase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.38, ALogP 3.64, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CC#Cc1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: CQXHWLWLSWAKKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit mutant P236L reverse transcriptase
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 272.35, ALogP 4.22, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: PVVRPRVMELWOLG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 648.44, ALogP 4.83, HBA 6, HBD 4, PSA 167.66, QED 0.09
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(-c2ccccc2)c1)c1ccccc1
InChIKey: LDNRKUBAHJFWTN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.46, ALogP 6.79, HBA 2, HBD 2, PSA 74.6, QED 0.21
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(N)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: LGJQFTJRPHIEEF-UODIDJSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 537.7, ALogP 4.56, HBA 4, HBD 4, PSA 138.59, QED 0.28
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IWALGNIFYOBRKC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: UGAWDWCYTZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 284.32, ALogP 1.88, HBA 4, HBD 2, PSA 83.54, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: LNATVXLECNOWHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 270.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: UOOOWRVLSKCKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to A1 adenosine receptor in rat fat cell membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.24, ALogP 0.62, HBA 4, HBD 2, PSA 83.54, QED 0.66
Compound (SMILES): COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
InChIKey: LZXTZCBHFMWPFD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.31, ALogP 3.17, HBA 5, HBD 5, PSA 178.66, QED 0.13
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(OCc2ccccc2)OCc2ccccc2)cc1
InChIKey: VQTWLHOUTPXSJE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 668.51, ALogP 7.06, HBA 4, HBD 4, PSA 133.52, QED 0.06
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striatal membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.33, ALogP -0.13, HBA 7, HBD 2, PSA 127.05, QED 0.63
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: WAQUJVIPPSYKJX-DYIKCSJPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.74, ALogP 6.61, HBA 3, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: PTVCYHXWKZIOKB-UHFFFAOYSA-L
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FFEMNDCABCQPCS-ZDUSSCGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.37, HBA 3, HBD 6, PSA 132.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FELYKPDHPVGTIA-DQEYMECFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 499.62, ALogP 2.26, HBA 4, HBD 7, PSA 161.91, QED 0.09
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2F)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: YPULLLFYLVWNFW-MVERNJQCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 512.67, ALogP 5.6, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: WRKCXHQWGGFYMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 443.4, ALogP 1.29, HBA 9, HBD 2, PSA 170.05, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FELYKPDHPVGTIA-RPBOFIJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 4 receptor
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 499.62, ALogP 2.26, HBA 4, HBD 7, PSA 161.91, QED 0.09
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expressed in HEK293T cells assessed as mVenus-fused beta-arrestin2 recruitment after 2 mins by BRET assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCCCn2ccnc2)s1
InChIKey: ZMMSSWBMCUIDFQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 249.34, ALogP 2.07, HBA 4, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: YERSTMYMPKDGOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.48, ALogP 2.56, HBA 9, HBD 2, PSA 170.05, QED 0.22
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(C)c1=O
InChIKey: MKGRFUWDEOQGIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 457.42, ALogP 1.3, HBA 10, HBD 1, PSA 159.19, QED 0.27
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: GRIXSFHJKXADFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 471.45, ALogP 2.17, HBA 9, HBD 2, PSA 170.05, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: TUIFLQWBKZZQQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.53, ALogP 3.05, HBA 10, HBD 1, PSA 159.19, QED 0.2
Compound (SMILES): CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QUSCBNSWNRTFJQ-QXSWOPKKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 772.91, ALogP 0.74, HBA 10, HBD 4, PSA 184.71, QED 0.11
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(C2CCCO2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: YKOGGKVKSNWIHK-MBDJBHLASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 488.67, ALogP 4.64, HBA 4, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: NBOQQJXCMRBQCH-HSALFYBXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.58, ALogP 3.79, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Br)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: VFGGQXYFBRUJJO-RMTZWNOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 573.57, ALogP 6.22, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: HDFLFLJPFXERPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.48, ALogP 2.56, HBA 9, HBD 2, PSA 170.05, QED 0.22
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ZFVODTPAFVMUMK-RMTZWNOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 512.67, ALogP 5.6, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O
InChIKey: YQJZTTJHPABLHV-CMTIAEDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 523.72, ALogP 6.03, HBA 4, HBD 3, PSA 108.39, QED 0.26
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: NCWXRZLEODZYTE-YKILCQELSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.77, ALogP 7.13, HBA 3, HBD 3, PSA 95.5, QED 0.19
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B receptor in rat frontal cortex using [3H]-5-HT in presence of 0.1 uM [3H]-8-OH-DPAT as a radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: DKCIEOMWEADZSJ-MVERNJQCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.11, ALogP 6.25, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: MGIJXUJXJHNWQP-OZNIXHKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.76, ALogP 5.16, HBA 4, HBD 3, PSA 115.81, QED 0.29
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)NC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: DZJGNVNCJWKZRX-KWXIBIRDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 551.73, ALogP 4.82, HBA 4, HBD 4, PSA 124.6, QED 0.27
Compound (SMILES): CCOC(=O)c1cc2c3ccccc3nc(O)n2n1
InChIKey: FBJYBPMTLRBZRC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 257.25, ALogP 1.76, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): C#CCN(C)C(C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells using p-tyramine as substrate after 15 mins by Amplex Red-based fluorescence assay
Measurement: IC50 = 67250 nM (pChEMBL 4.170000076293945)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)OCC(F)(F)F
InChIKey: OLVKUCXGMNZXGZ-JXSHCWFBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 694.81, ALogP 2.01, HBA 8, HBD 5, PSA 166.53, QED 0.15
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: DORMUSOHCBZVOD-CNUSUHBYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 753, ALogP 0.78, HBA 10, HBD 5, PSA 178.64, QED 0.09
Compound (SMILES): CCCOC(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: DWJLWZMNUKFHOF-IKFRDQNWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 698.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 774.93, ALogP 0.53, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccccc1)C(N)=O
InChIKey: MTAWEEYSKANUOL-NSHDSACASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.35, ALogP -0.11, HBA 3, HBD 5, PSA 117.02, QED 0.26
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChIKey: WAOQONBSWFLFPE-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](S)-sulpiride binding in striatal homogenates of rat brain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC
InChIKey: MVWKVVFFVMXULU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity constant of compound was evaluated in rat striatum tissue preparation.
Measurement: Kd = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 278.35, ALogP 1.61, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CC(C)OC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OC(C)C
InChIKey: SXNCVBDHXJTVDZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.44, ALogP 4.82, HBA 6, HBD 4, PSA 167.66, QED 0.11
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: SWCQFYUCSUACPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 724.53, ALogP 6.4, HBA 6, HBD 4, PSA 167.66, QED 0.05
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: ZJDRDAKKIABCDV-JZYZJWFTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 676.88, ALogP 1.44, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](NCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FFEMNDCABCQPCS-CYBMUJFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.37, HBA 3, HBD 6, PSA 132.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(N)=O
InChIKey: QJRKIFLIXUVHJC-HNNXBMFYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.41, ALogP 1.05, HBA 3, HBD 5, PSA 117.02, QED 0.28
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nnn[nH]2)n2nnc3ccccc32)cc1
InChIKey: NFYJBAFWWYMJRQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 641.42, ALogP 3.63, HBA 8, HBD 5, PSA 200.23, QED 0.11
Compound (SMILES): C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZPQDRLPJUKSWIJ-GDZMZIAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 668.92, ALogP 2.35, HBA 8, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): CCSC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: XQLQNLOPRYSJBA-JXSHCWFBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 607.86, ALogP 4.54, HBA 7, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)c(Cl)c1OC
InChIKey: GBZCHLZTBXEEFI-JTQLQIEISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.84, ALogP 0.35, HBA 5, HBD 4, PSA 137.98, QED 0.27
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vivo inhibitory activity against dopamine (D1) receptor in rat caudate-putamen tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity constant of compound was evaluated in human brain
Measurement: Kd = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 409.51, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): NC(=O)NO
InChIKey: VSNHCAURESNICA-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 76.05, ALogP -0.96, HBA 2, HBD 3, PSA 75.35, QED 0.26
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(C)c1=O
InChIKey: XPJKLKANDREIGX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor of rat brain striatal membranes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.42, ALogP 1.3, HBA 10, HBD 1, PSA 159.19, QED 0.27
Compound (SMILES): CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KJPRBAWNGKPDKH-YYSMLTSASA-N
Target: Saccharopepsin (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07267
Assay: Binding affinity against saccharopepsin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 656.91, ALogP 2.18, HBA 8, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C#CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: BQQOAUJVYWQLRX-GDZMZIAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 650.84, ALogP 1.08, HBA 8, HBD 5, PSA 166.53, QED 0.12
Compound (SMILES): C=CCN(C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QDRODJQHFZKMRP-HFXSEVENSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 616.84, ALogP 3.91, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: HCAWPGARWVBULJ-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: GQHIAZWMQBLQHM-LMDNDRLDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 724.92, ALogP -0.1, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): C=CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GECFWRLWUREZAB-GDZMZIAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 652.86, ALogP 1.63, HBA 8, HBD 5, PSA 166.53, QED 0.12
Compound (SMILES): CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GQUBJSPCTRAWQA-YYSMLTSASA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 640.84, ALogP 1.47, HBA 8, HBD 5, PSA 166.53, QED 0.16
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: UUAVCCWBNUITBB-UPRLRBBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 520.53, ALogP 4.65, HBA 7, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc3ccccc3n2)n2nnc3ccccc32)cc1
InChIKey: ZCFDJLHEIXJWMR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 700.52, ALogP 6.66, HBA 6, HBD 4, PSA 158.66, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1
InChIKey: GHQSTVDLTPVSRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 706.55, ALogP 6.72, HBA 7, HBD 4, PSA 158.66, QED 0.09
Compound (SMILES): NC(=O)[C@H](Cc1ccc2ccccc2c1)NCc1c[nH]c2ccccc12
InChIKey: HHYJJFFVZCZRNO-NRFANRHFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Antagonist activity at dopamine D5 receptor (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: NDGXLFMTOPBCAY-OAQYLSRUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 3 receptor
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 343.43, ALogP 3.51, HBA 2, HBD 3, PSA 70.91, QED 0.5