lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCS
InChIKey: UFULAYFCSOUIOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): CCNCCCNCCCCNCCCNCC
InChIKey: PGMIWVSHZMWSSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.45, ALogP 0.95, HBA 4, HBD 4, PSA 48.12, QED 0.33
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIKey: TYMAXGQYKWRKGX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 350.49, ALogP 4.74, HBA 4, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PBJWWPFSOCFQEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Cyclooxygenase-2 in human whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.41, ALogP 3.06, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC(C)OC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZKYGSXURZRZQTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.46, ALogP 3.84, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): CCCc1cc(F)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: NDHLVTVXZUEGII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 328.38, ALogP 5.14, HBA 3, HBD 1, PSA 42.6, QED 0.71
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(C)C)cc3)cc2oc1=O
InChIKey: KBCVNXDOCHKHAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.4, ALogP 5.11, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AJDXFRIXYIGSKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 292.77, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cccc3[nH]cnc13)C2
InChIKey: NYLAIKCFWFAAIL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.39, ALogP 2.31, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1
InChIKey: HRXGAAUWZJYSFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCCC1
InChIKey: HYVMNAZTYJDWIZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 231.36, ALogP 4.02, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1
InChIKey: JSRZDPROOJRCNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 317.34, ALogP 1.8, HBA 5, HBD 5, PSA 110.02, QED 0.52
Compound (SMILES): CC1(O)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BJXHPQCXFDPUCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.86, HBA 6, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC1(O)OC(=O)C(c2cccs2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CTGPIHLEOYRNCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 350.42, ALogP 2.33, HBA 6, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CHUNHRFIWQZFCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.45, ALogP 3.42, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)ccnc21
InChIKey: JZTWTHJFDIWAKD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CC1(O)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FQAOARDGZGUJND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 396.37, ALogP 2.42, HBA 6, HBD 1, PSA 89.9, QED 0.8
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(O)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UFEHNDVGKQMOPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 360.39, ALogP 1.97, HBA 6, HBD 2, PSA 100.9, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JXCARHJPSZBVFH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.29, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: QSIMEXGETHTWEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.48, ALogP 2.99, HBA 6, HBD 1, PSA 80.67, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2oc1=O
InChIKey: ZVQFPUKSTUBFDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.26, ALogP 3.94, HBA 5, HBD 0, PSA 73.58, QED 0.48
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)nccc21
InChIKey: DAWSASDELFSMFB-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity against calf intestine adenosine deaminase enzyme
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IITCVPTZKLXSKQ-WLDYDBGISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Induced [Ca2+] influx in Vanilloid receptor subtype 1 expressing HEK 293 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCCC3)cc2c1
InChIKey: PMEQNNNPLFEUII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.51, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1
InChIKey: HZVAQEFQPWEONV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1
InChIKey: XZXHOFZYYWGLCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1
InChIKey: ALWHTIREUNWMMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 6, PSA 139.12, QED 0.2
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: YHNIVIBBBLJCNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Cyclooxygenase-2 in human whole blood
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.38, ALogP 2.41, HBA 5, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: IHKCSGLIRGMLDE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.37, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: UFJYSWCFYDZPKS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 509.42, ALogP 4.27, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): COc1ccc(CC(C)N)cc1OC
InChIKey: KAZPHAGSWZTKDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1
InChIKey: SHYAOKYYAHMSCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 327.54, ALogP 6.33, HBA 2, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): O=C(O)c1ccc2cc(O)c(O)cc2c1
InChIKey: NEEWJIPREFDATB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: ALGDHWVALRSLBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: IXMXCFSRQIHRHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(O)c(O)ccc2c1
InChIKey: ICGAFQWZWKIUMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1
InChIKey: BQROATPHCLGYEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated strand transfer
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 6, PSA 139.12, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZIBPFPDJVNOBOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.53, ALogP 4.25, HBA 6, HBD 0, PSA 37.83, QED 0.65
Compound (SMILES): COc1ccc(Cc2oc3cccc(O)c3c2C)cc1
InChIKey: LYKVNPSSJWCYFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required for 50 % inhibition of arachidonic acid oxidation by rat 5-lipoxygenase
Measurement: IC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.31, ALogP 4.05, HBA 3, HBD 1, PSA 42.6, QED 0.78
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1B receptor using [3H]5-HT as radioligand.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Binding affinity to GAPDH in human erythrocytes
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC
InChIKey: IIWOUNLDWKZMQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): CC(C)CCCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O
InChIKey: KKECCKBNNBKYMQ-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.44, ALogP 2.67, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): COC(=O)c1ccc2c(O)c(O)ccc2c1
InChIKey: OHWJXNLECYLABW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 218.21, ALogP 2.04, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJGYFDISIBJKFO-FHYJZJLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of 0.1 nM [3H]pCCK-8 from guinea pig pancreatic membranes
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1194.4
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): CC(C)CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: TWYYFEMUHKNXSP-NEPJUHHUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.42, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CCCCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: SUBAMCUSHNFRHM-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of c-GMP specific phosphodiesterase PDE5 of bovine lung
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.48, ALogP 3.5, HBA 4, HBD 1, PSA 64.59, QED 0.77
Compound (SMILES): CCCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: UBDSCBZDTZHXHG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.39, ALogP 4.99, HBA 3, HBD 0, PSA 31.35, QED 0.58
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCCCC1
InChIKey: BCBMINBNEZGMJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 245.39, ALogP 4.41, HBA 2, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCC1
InChIKey: CHUXWBUYFQVPQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from rat forebrain dopamine transporter
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 217.34, ALogP 3.63, HBA 2, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCCC(CCC)c1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: CSRSQFSFDXYRFV-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.45, ALogP 3.28, HBA 4, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): NCCc1c[nH]c2cc(O)ccc12
InChIKey: WZTKTNRVJAMKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using [125 I] ICYP as a radioligand.
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(O)cc1
InChIKey: BAXKULRSDFFZQS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.42, ALogP 4.18, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(N)cc1
InChIKey: ZLUMDOZDEUUNTK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.44, ALogP 4.06, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: UTJPXFUHWFHNCZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 210.38 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.36, ALogP 4.82, HBA 3, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): COC(=O)/C=C\c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-DJWKRKHSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): COC(=O)/C=C/c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-GORDUTHDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1
InChIKey: WWYUUQYLTXYLBK-VQHVLOKHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3235.42 nM (pChEMBL 5.489999771118164)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
InChIKey: IQXPYLVUVFJOHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration for DHFR in Lactobacillus casei
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OCNYGKNIVPVPPX-HWKANZROSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration for DHFR in Lactobacillus casei
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): COc1cc(NCc2coc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: PQRAIAZIJGMIFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration for DHFR in Lactobacillus casei
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 345.36, ALogP 2.03, HBA 9, HBD 3, PSA 130.68, QED 0.61
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
InChIKey: DEJUCXRVXKXTCH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.21, ALogP 3.07, HBA 5, HBD 3, PSA 96.85, QED 0.68
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: NVNGVVOWLVRFNV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.42, ALogP 0.78, HBA 8, HBD 7, PSA 209.34, QED 0.25
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)c[nH]c2n1
InChIKey: RVDHJIXZPBMVLP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 321.41, ALogP 3.57, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: AZBHFSLUTGHEPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration for DHFR in Lactobacillus casei
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Compound was tested for its binding affinity against Alpha-2 adrenergic receptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1
InChIKey: UECLOOWSSNULBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration for DHFR in Lactobacillus casei
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.62, ALogP 3.96, HBA 6, HBD 3, PSA 102.99, QED 0.61
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: JSLWFRFGAYXGRR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.38, ALogP 1.78, HBA 7, HBD 3, PSA 115.31, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(Cl)c(Cl)c3)c[nH]c2n1
InChIKey: VHDZNWUGIADNIP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 340.24, ALogP 3.72, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): COc1ccc(SCc2c[nH]c3nc(N)nc(N)c23)cc1OC
InChIKey: GMMNRNFBCUQMFF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.4, ALogP 2.43, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.21, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 1706 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GUZODAKISVJZOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.39, ALogP 4.73, HBA 4, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F
InChIKey: GOHUJGMYCZDYDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration to inhibit 5-lipoxygenase in the rat
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.36, ALogP 4.08, HBA 4, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: YSACNAXEZHCMEQ-MEPSBQSWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 365.65, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCCCCCCCCCCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: HAAFPJPFMNRFMB-VVSUKSJXSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.6, ALogP 5.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: NIGRKYJRTIZDFW-CWBXHPNXSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.62, ALogP 6.03, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)c[nH]c2n1
InChIKey: MPZHQRSLIZAXJT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.19, ALogP 3.04, HBA 5, HBD 4, PSA 105.64, QED 0.59
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIKey: RAXITVOBPBHKDQ-YHBQERECSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.65, ALogP 5.87, HBA 3, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)CN(Cc3ccccc3)CC[C@@H]12
InChIKey: WOBWPNVQJOHAFG-LEUOFYLZSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 273.42, ALogP 3.31, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Type 1 InsP3 receptor isoform S2 (SINGLE PROTEIN), Sus scrofa
UniProt: P79248
Assay: Binding affinity of compound was determined by its ability to displace specifically bound Inositol 1,4,5-trisphosphate receptor from purified porcine cerebellum membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for the inhibition of beta-lactamase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-GWLGBLMRSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1
InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 50 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.29, ALogP 0.09, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): CCn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: ITCCBDZCYYRNQI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cn1cccc1-c1ccccc1NCC1=NCCN1
InChIKey: XSSNKDIFQCVNLK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 254.34, ALogP 2.11, HBA 4, HBD 2, PSA 41.35, QED 0.88
Compound (SMILES): c1ccc(-c2cn[nH]c2)c(NCC2=NCCN2)c1
InChIKey: KCZJGPLQOLDCRP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at PPARgamma (unknown origin) transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by luciferase assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: ZYKPNHFCNSVFNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 397.46, ALogP 3.24, HBA 7, HBD 1, PSA 84.67, QED 0.66
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: XQORNBVCMJFJOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): CCn1cc(-c2ccccc2NCC2=NCCN2)cn1
InChIKey: UKWYQJMWISEHPK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cn1cc(-c2ccccc2NCC2=NCCN2)cn1
InChIKey: KEHDGXFGMIOLCR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cc1n[nH]c(-c2ccccc2NCC2=NCCN2)n1
InChIKey: LXHKMUZCGIOORY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 1.19, HBA 5, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Iinhibition of CYP2D6
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 3, PSA 63.93, QED 0.81
Compound (SMILES): CC(C)n1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: XAYQDNQPTLHHFC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 284.37, ALogP 1.94, HBA 6, HBD 2, PSA 67.13, QED 0.88