lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c1.Cl
InChIKey: UGJKJCCMAUWUTO-YDHFHHHVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.45, ALogP 3.79, HBA 6, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc1OC.Cl
InChIKey: RRBWOSAYHQBHON-YDHFHHHVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.45, ALogP 3.79, HBA 6, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc(OC)c1.Cl
InChIKey: MLEUOZUWKARRTK-BWLGBDCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 395.45, ALogP 3.79, HBA 6, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)c(OC)c1OC.Cl
InChIKey: XWJUJKGHMLTPBZ-UXTSPRGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 425.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.46, QED 0.6
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCC4)ccc3C2=O)cc(OC)c1OC.Cl
InChIKey: AFDYKOGMSCFEMY-GRWWMUSUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 425.48, ALogP 3.8, HBA 7, HBD 0, PSA 66.46, QED 0.6
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)c1.Cl
InChIKey: QPGCVAKOXKJMCU-YGCQTIHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.48, ALogP 4.57, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccccc1/C=C1\Oc2cc(OCCCN3CCCC3)ccc2C1=O.Cl
InChIKey: XSAVYHNLEWMIDM-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1.Cl
InChIKey: NENALDBXLSLZKH-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)cc1.Cl
InChIKey: SAUKWCVAAOSXTN-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.46, ALogP 4.18, HBA 5, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1OC.Cl
InChIKey: XJAHESYWMPAGPQ-YNYSCKANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.48, ALogP 4.18, HBA 6, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c(OC)c1.Cl
InChIKey: PCXPSAKICLJZNX-BJMORVNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.48, ALogP 4.18, HBA 6, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1.Cl
InChIKey: CNWCDWLPKREOOK-HNALGXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 409.48, ALogP 4.18, HBA 6, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)cc1OC.Cl
InChIKey: DJTXZERBEIKYGC-HNALGXGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 409.48, ALogP 4.18, HBA 6, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)cc(OC)c1.Cl
InChIKey: XYIVUKMHAVLGIX-BJMORVNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.48, ALogP 4.18, HBA 6, HBD 0, PSA 57.23, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCCN4CCCCC4)ccc3C2=O)cc1OC.Cl
InChIKey: UHWUITREUHLEEV-JVKBBZCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.54, ALogP 4.96, HBA 6, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1OC.Cl
InChIKey: CTYCAQIATXIWJU-ZVOSEVRTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.56, ALogP 5.36, HBA 6, HBD 0, PSA 57.23, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1OC.Cl
InChIKey: OJTONGJPPNIKAI-PNNXLEGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of ICR mouse brain AChE using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition by modified Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.51, ALogP 4.57, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): Cc1ccc(Sc2cc(CCc3ccccc3)[nH]c(=O)c2I)cc1
InChIKey: GZXCLUCTRVPIOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.34, ALogP 5.22, HBA 2, HBD 1, PSA 32.86, QED 0.54
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(NC2CCCCC2)c1I
InChIKey: SATCFCIKCIUNDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.31, ALogP 4.51, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC1CCCCC1Nc1cc(CCc2ccccc2)[nH]c(=O)c1I
InChIKey: KEXJSMXDMPKSMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.34, ALogP 4.76, HBA 2, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(NC2CCCC2)c1I
InChIKey: URTREJSZOIRDJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 408.28, ALogP 4.12, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(Nc2ccccc2)c1I
InChIKey: FVVFBWSDNSCLTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.26, ALogP 4.51, HBA 2, HBD 2, PSA 44.89, QED 0.6
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(Sc2ccccc2)c1I
InChIKey: YUAZJQDPKXPAIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 20290 nM (pChEMBL 4.690000057220459)
Descriptors: MW 433.31, ALogP 4.92, HBA 2, HBD 1, PSA 32.86, QED 0.58
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(Oc2ccccc2)c1I
InChIKey: KXJPMUMYSPAQOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.25, ALogP 4.56, HBA 2, HBD 1, PSA 42.09, QED 0.62
Compound (SMILES): CC(C)c1c(Oc2ccccc2)cc(CCc2ccccc2)[nH]c1=O
InChIKey: BNZDDDKUKQLWNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.43, ALogP 5.08, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1ccc(Sc2cc(CCc3ccccc3)[nH]c(=O)c2Br)cc1
InChIKey: IXIITUGKNPPKJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 16890 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.34, ALogP 5.38, HBA 2, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(NC2CCCCC2)c1Br
InChIKey: KKBWXJKHWTUNJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 40260 nM (pChEMBL 4.389999866485596)
Descriptors: MW 375.31, ALogP 4.67, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CC1CCCCC1Nc1cc(CCc2ccccc2)[nH]c(=O)c1Br
InChIKey: WNTPRZUUHTWOAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.34, ALogP 4.91, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(NC2CCCC2)c1Br
InChIKey: VZEZHMKTLDSRMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 43340 nM (pChEMBL 4.360000133514404)
Descriptors: MW 361.28, ALogP 4.28, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(Nc2ccccc2)c1Br
InChIKey: GZFCUKOOQJDEMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.26, ALogP 4.67, HBA 2, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): O=c1[nH]c(CCc2ccccc2)cc(Sc2ccccc2)c1Br
InChIKey: ROKHQGQMOYRDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 57140 nM (pChEMBL 4.239999771118164)
Descriptors: MW 386.31, ALogP 5.07, HBA 2, HBD 1, PSA 32.86, QED 0.66
Compound (SMILES): CN(C)c1c(Sc2ccccc2)cc(CCc2ccccc2)[nH]c1=O
InChIKey: XSUDAATXQQEPHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.49, ALogP 4.38, HBA 3, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): CC(C)c1c(Sc2ccccc2)cc(CCc2ccccc2)[nH]c1=O
InChIKey: ABEXXUNJSCLTCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant reverse transcriptase after 1 hr by streptavidinalkaline phosphatase reporter system
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.5, ALogP 5.43, HBA 2, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1O
InChIKey: GHZHQJSBFQYDPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 354.49, ALogP 3.19, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): N#Cc1cc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)ccc1C1CCCC1
InChIKey: RXTPJDXUECAAGM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 414.51, ALogP 5.71, HBA 4, HBD 1, PSA 75.25, QED 0.56
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(Cl)c(C(F)(F)F)c3)ccc12
InChIKey: WEZSBHGIKFJOED-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.82, ALogP 5.85, HBA 3, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: YYYIRGICSGJFRZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.38, ALogP 5.07, HBA 4, HBD 1, PSA 75.25, QED 0.63
Compound (SMILES): COc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: CQJMGIUYXGQKNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.41, ALogP 4.06, HBA 5, HBD 1, PSA 84.48, QED 0.7
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(OCF)c(C(F)(F)F)c3)ccc12
InChIKey: IMXFZVFUJJOUHT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.39, ALogP 5.51, HBA 4, HBD 1, PSA 60.69, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C(F)(F)F
InChIKey: BCGUKCVQRODEEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 447.45, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
InChIKey: PLHKTXYJCYEKDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 404.47, ALogP 4.84, HBA 5, HBD 1, PSA 84.48, QED 0.61
Compound (SMILES): O=C(O)CC1CCn2c1cc1cc(OCc3ccc(OCC4CC4)c(C(F)(F)F)c3)ccc12
InChIKey: JJIPBGSMNCDBMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.46, ALogP 5.99, HBA 4, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIKey: RWFBHHNEDFDSPE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 438.91, ALogP 5.49, HBA 5, HBD 1, PSA 84.48, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
InChIKey: RLGFHVZCVPTTLP-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 481.9, ALogP 6.64, HBA 4, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): Cl.N=C(N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(=O)O)c1Br
InChIKey: SVFBOBSHUQIXRC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a pre-incubated for 15 mins before substrate S2366 addition and measured after 2 hrs post substrate addition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.13, ALogP 1.9, HBA 5, HBD 6, PSA 157.76, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIKey: BPBSLQMANHTIIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.56, ALogP 4.34, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIKey: WAMZTZZHSALNPI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.56, ALogP 4.05, HBA 6, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIKey: JVDCOTNXHXXACI-CLIYFGAVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 650.69, ALogP 1.61, HBA 11, HBD 6, PSA 190.36, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIKey: RYIVMMODOYSIGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.59, ALogP 4.36, HBA 6, HBD 3, PSA 94.14, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2cc(Cl)cc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIKey: XBMHGQLKSOQSNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.01, ALogP 4.7, HBA 6, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIKey: LFVZSTTTXRRXIP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.56, ALogP 4.35, HBA 5, HBD 3, PSA 84.91, QED 0.5
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3C(=O)Nc3ccc(Cl)cc3)cc2)CC1.Cl
InChIKey: KCOFXSSKTBIHMC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 478.98, ALogP 4.69, HBA 5, HBD 3, PSA 84.91, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1.Cl
InChIKey: QQSJHTJPTSCIIG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.55, ALogP 3.44, HBA 7, HBD 3, PSA 107.03, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1.Cl
InChIKey: LVJUQLRMUKAZTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.55, ALogP 3.74, HBA 6, HBD 3, PSA 97.8, QED 0.5
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.Cl
InChIKey: AYKLEVFSMWNJLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.97, ALogP 4.09, HBA 6, HBD 3, PSA 97.8, QED 0.48
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.Cl
InChIKey: WEHJLNJKEMIXKQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 514.41, ALogP 4.74, HBA 6, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.Cl
InChIKey: HOMKBBBNHWVZLP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 498.41, ALogP 5.03, HBA 5, HBD 2, PSA 77.57, QED 0.52
Compound (SMILES): CN1CCCN(c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: GBLUBCSLYLIPET-KWONYSJQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 690.54, ALogP 2.31, HBA 11, HBD 6, PSA 194.02, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CNC4CC4)cc2)CC3)cc1
InChIKey: CGJYWDCBDNHKKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor Xa
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 473.58, ALogP 3.21, HBA 6, HBD 2, PSA 102.48, QED 0.52
Compound (SMILES): C[C@@H]1OCCO[C@@H]1C[N+](C)(C)C.[I-]
InChIKey: NYVTVOQPSVCFEJ-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CC(=N)NCCNc1c2c(c(NCCNC(C)=N)c3sccc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: GRLUJHCOLTZNFG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.58, ALogP 3.67, HBA 7, HBD 6, PSA 129.96, QED 0.1
Compound (SMILES): Nc1ccc(Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: HZBYBPWTEQRTGG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1
InChIKey: NMOHQMBOJLUYLP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 265.72, ALogP 4.4, HBA 3, HBD 0, PSA 43.14, QED 0.61
Compound (SMILES): Nc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: GKLHPYYCSRBCAI-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 264.67, ALogP 3.62, HBA 4, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: PCYUQEVKVCLHDL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 264.67, ALogP 3.62, HBA 4, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccs2)c(Cl)c1
InChIKey: HJWFRNRCHIIXMH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 271.75, ALogP 4.46, HBA 4, HBD 0, PSA 43.14, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1cccs1
InChIKey: XDEZPQQXAMUIGR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.75, ALogP 4.46, HBA 4, HBD 0, PSA 43.14, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccn2)c(Cl)c1
InChIKey: XLOWLZLIGWLAPQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccncc2)c(Cl)c1
InChIKey: WQQNYFFWISBZNB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Sc1ccncc1
InChIKey: JZHLQWOPPUBEJN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1Sc1ccncc1
InChIKey: VGQCOWWMSJJMKU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): CC(=O)c1ccc(Sc2ccncc2)c([N+](=O)[O-])c1
InChIKey: WRPGJULZIHWUDP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 274.3, ALogP 3.34, HBA 5, HBD 0, PSA 73.1, QED 0.49
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2Cl)cc1
InChIKey: FGCXUGXAQDMCTF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 250.75, ALogP 3.66, HBA 3, HBD 2, PSA 52.04, QED 0.8
Compound (SMILES): Nc1ccccc1Sc1sccc1[N+](=O)[O-]
InChIKey: LHMKTCXJAJEZIS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 252.32, ALogP 3.39, HBA 5, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): Nc1ccc(Cl)cc1Sc1ccccc1[N+](=O)[O-]
InChIKey: PSDQWZJQLPEYIE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of hydrolysis of [3H]cAMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.74, ALogP 3.98, HBA 4, HBD 1, PSA 69.16, QED 0.52
Compound (SMILES): CC#CCOc1ccc(Oc2ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc2)cc1
InChIKey: HPLGOKMFGIQAIQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.5, ALogP 2.69, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCNCC4)cc3)nn2)cc1
InChIKey: DFSJOYHCSMRYOD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 470.56, ALogP 1.4, HBA 9, HBD 3, PSA 129.45, QED 0.36
Compound (SMILES): CC(C)N(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCNCC4)cc3)nn2)cc1
InChIKey: SKWAAHKOPIVFIC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.61, ALogP 2.18, HBA 9, HBD 3, PSA 129.45, QED 0.33
Compound (SMILES): CC(C)c1nc2c(c3c1[C@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: XQVSUCVPHONOCM-CYFREDJKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 1433 nM (pChEMBL 5.840000152587891)
Descriptors: MW 459.55, ALogP 7.12, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccccc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: AQVTTXQWVJSPMU-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 4052 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.56, ALogP 6.1, HBA 3, HBD 1, PSA 42.35, QED 0.67
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: MGZRKTHBXBMEIG-YADARESESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.55, ALogP 6.24, HBA 3, HBD 1, PSA 42.35, QED 0.64
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: WPDCWTDYRLRJMO-NBGIEHNGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.57, ALogP 5.97, HBA 4, HBD 1, PSA 66.14, QED 0.65
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C#N)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: HQQPEUNWSVFOCA-WXVAWEFUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.65, ALogP 6.9, HBA 4, HBD 1, PSA 66.14, QED 0.54
Compound (SMILES): CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(C)(C)C)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIKey: MGZRSEQBULXLST-WXVAWEFUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP by fluorescence transfer assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.66, ALogP 7.4, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: KYQDCEXEJARJQR-CBBWQLFWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 322.41, ALogP -0.07, HBA 5, HBD 5, PSA 105.31, QED 0.54
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccccc2F)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBVBVWYAKQVNNW-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): OC[C@H]1N/C(=N\Cc2cccc(F)c2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: IEMXTXDXUYPRHU-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 284.29, ALogP -1.23, HBA 5, HBD 5, PSA 105.31, QED 0.48
Compound (SMILES): OC[C@H]1N/C(=N\Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: BQHXLVRLDGOOJK-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 266.3, ALogP -1.37, HBA 5, HBD 5, PSA 105.31, QED 0.46
Compound (SMILES): Cc1ccccc1C/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DXOJFSBMLCHFJT-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): Cc1cccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: YCCNZNZQZKBAOG-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): Cc1ccc(C/N=C2\N[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QGRRHVRVRHDODY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 280.32, ALogP -1.06, HBA 5, HBD 5, PSA 105.31, QED 0.49
Compound (SMILES): CCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LIWBMOANWHCHAN-VGRMVHKJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 218.25, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.37
Compound (SMILES): CCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: XOEPKXNFJYTFLJ-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 274.36, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.4
Compound (SMILES): CCCCCCCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OZZTYUDTMQTEKD-LTIDMASMSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 344.5, ALogP 1.35, HBA 5, HBD 5, PSA 105.31, QED 0.34
Compound (SMILES): CCCCC(CC)/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: TZWAZIKJYVGDON-FXNBZEQJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 274.36, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.44
Compound (SMILES): OC[C@H]1N/C(=N\CCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: IBWPCRZCROGJCY-ZOBORPQBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.35, ALogP -0.94, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): OC[C@H]1N/C(=N\C2CC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SPASZKJKXKMWJL-VGRMVHKJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 216.24, ALogP -2.41, HBA 5, HBD 5, PSA 105.31, QED 0.35
Compound (SMILES): OC[C@H]1N/C(=N\C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LIPYOJRMSNSLPB-VPOLOUISSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP -1.24, HBA 5, HBD 5, PSA 105.31, QED 0.43
Compound (SMILES): OC[C@H]1N/C(=N\CC2CC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: KBOHQVBIMYGTHT-RYPBNFRJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 230.26, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.38
Compound (SMILES): OC[C@H]1N/C(=N\CC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QCVHZANWYMXGTD-NOOOWODRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 272.35, ALogP -0.99, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): OC[C@H]1N/C(=N\CC2CCCCCC2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CMGWVGRBQOBCHY-MROQNXINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galactopyranoside substrate measured over 240 mins at 10 mins intervals by UV/Vis spectroscopy
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 286.37, ALogP -0.6, HBA 5, HBD 5, PSA 105.31, QED 0.45
Compound (SMILES): N=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KIFBXZRNIGNERW-MGCNEYSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 176.17, ALogP -2.99, HBA 5, HBD 6, PSA 116.8, QED 0.25
Compound (SMILES): O=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AJJXPYDGVXIEHE-MGCNEYSASA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Aspergillus oryzae
UniProt: Q2U7N3
Assay: Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl beta-Dgalactopyranoside as substrate by spectrophotometry
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 177.16, ALogP -3.44, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1
InChIKey: UOWNCPKDJJHRRJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 317.35, ALogP 2.52, HBA 5, HBD 2, PSA 93.45, QED 0.9
Compound (SMILES): Cl.NC(C(=O)O)c1ccc(-n2cccn2)cc1
InChIKey: AMPPYVSYNCYQEV-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 217.23, ALogP 0.96, HBA 4, HBD 2, PSA 81.14, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: PGHJYUATTUXMSH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 332.36, ALogP 1.94, HBA 6, HBD 3, PSA 105.48, QED 0.59
Compound (SMILES): Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: POJCDCHYQLBLOH-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 232.24, ALogP 0.38, HBA 5, HBD 3, PSA 93.17, QED 0.53
Compound (SMILES): CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
InChIKey: MYWRQDNAPJWUSO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: Inhibition of Plasmodium falciparum M17 incubated for 10 mins before H-Leu-NHMec substrate addition by fluorescence assay
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 274.28, ALogP 0.55, HBA 5, HBD 3, PSA 96.25, QED 0.56