lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
InChIKey: RTLRJRHSVSOAFD-HMAPJEAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: DYOYTHHXUKCMEU-OZOLYBCPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
InChIKey: ZRGPKZSODCXXDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 268.75, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: ZGLAJTSGABGHND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
InChIKey: AAADQEFQWNJHOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Compound was tested to inhibit hepatic lipase (HL)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.32, ALogP 2.8, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1
InChIKey: QPUXQWSDBKIGCJ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Compound was tested to inhibit hepatic lipase (HL)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.41, ALogP 3.38, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: RKKAABIABTWSCU-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Compound was tested to inhibit hepatic lipase (HL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.67, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LNRUTWQSWUTEMQ-RDGATRHJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-LR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 25940 nM (pChEMBL 4.590000152587891)
Descriptors: MW 521.52, ALogP 3.54, HBA 5, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
InChIKey: DZATYSMEKYVDKI-MTJSOVHGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.43, ALogP 6.58, HBA 3, HBD 1, PSA 34.4, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards D284A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Q288A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of particulate fractions of human breast cancer derived aromatase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards D284A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro agonistic activity against RXR alpha in CV-1 cells
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1031
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002134a CAPN1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y306A mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCCCF)c(C(C)(C)C)c1
InChIKey: CRBSWWGXRMKHJV-PICNROBXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: BWVWYJNVUWUHAQ-XDHFRCMDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIKey: RVXMOCIUWSHBTG-BSDMPFPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 192.27, ALogP 0.93, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: CYIQJMUSSBGDPA-RJXLRZCOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 7.29, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
InChIKey: ASAHJGAFFOJUCI-BSDMPFPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCCCF)CCC1)=C\C(=O)O
InChIKey: HCXVTFDYDVOCPY-XJZNFUNPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.56, ALogP 7.2, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: XMMBYJXSOLEASQ-XDHFRCMDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 7.65, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.85, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF)=C\C(=O)O
InChIKey: BIYAHXVUPFJGKI-SGCNCOIJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.61, ALogP 7.73, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: IJKIEQVMZRPXJB-HKHMFKSASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 6.98, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCC(F)F)=C\C(=O)O
InChIKey: DCMLUNATSBWZJQ-PICNROBXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: KWICUVGFGSNCGA-POQLEOJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.56, ALogP 7.38, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60c-src expressed in chick embryo fibroblast
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUYAADFIZYSSNL-WGQQHEPDSA-N
Target: P2X purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15547
Assay: The compound was evaluated for antagonist activity against recombinant human P2X purinoceptor 6 (P2X6 )
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 687.39, ALogP 1.9, HBA 15, HBD 6, PSA 285.2, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51578
Assay: Antagonist activity against recombinant rat P2X purinoceptor 5 (P2X5)
Measurement: EC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 30 uM, expressed in Xenopus oocytes
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: GZGLPBNOIFLLRE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against recombinant human P2X purinoceptor 4 (P2X4)
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
InChIKey: RTLRJRHSVSOAFD-HMAPJEAMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: DYOYTHHXUKCMEU-OZOLYBCPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Binding affinity for Peroxisome proliferator activated receptor alpha was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
InChIKey: ZRGPKZSODCXXDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 268.75, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: ZGLAJTSGABGHND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
InChIKey: AAADQEFQWNJHOZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 19.41 nM (pChEMBL 7.710000038146973)
Descriptors: MW 312.32, ALogP 2.8, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1
InChIKey: QPUXQWSDBKIGCJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 367.41, ALogP 3.38, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: RKKAABIABTWSCU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.4, ALogP 4.67, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LNRUTWQSWUTEMQ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 521.52, ALogP 3.54, HBA 5, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
InChIKey: DZATYSMEKYVDKI-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.43, ALogP 6.58, HBA 3, HBD 1, PSA 34.4, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-LLVKDONJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro agonist potency towards Alpha-1B adrenergic receptor in rat spleen
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 16820 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Q288A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards T290A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Q288A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1031
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: Lymphotoxin-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P01374
Assay: Dissociative constant against P2Y purinoceptor (P2Y) was reported; range 10-214
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Affinity Biochemical interaction: (enzymatic assay (fluorogenic substrate cleavage)) EUB0002134a CAPN2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y306F mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Binding affinity for peroxisome proliferator activated receptor gamma
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Binding affinity for Peroxisome proliferator activated receptor gamma was determined
Measurement: Ki = 2607 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Binding affinity for Peroxisome proliferator activated receptor gamma was determined
Measurement: Ki = 3151 nM (pChEMBL 5.5)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24