lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCOC(=O)N[C@H]2C(=O)O[C@H]2C)cc1
InChIKey: VLRVKKJHOTXLFJ-CMPLNLGQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 263.29, ALogP 1.58, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1
InChIKey: BTEZFOUZQQQYTM-CMPLNLGQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 259.26, ALogP 1.08, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)n1
InChIKey: LFIASPNVAFENEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.41, ALogP 4.14, HBA 8, HBD 1, PSA 82.68, QED 0.51
Compound (SMILES): COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-c1ccnc(C)c1
InChIKey: ZZUQNLJXWMMPKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.44, ALogP 5.62, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2)cn1
InChIKey: FZEKAQLRLZKYRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.38, ALogP 4.88, HBA 6, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)nc2C)cn1
InChIKey: YANKGDXYBDQGAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.4, ALogP 4.58, HBA 7, HBD 1, PSA 73.45, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2C#N)cn1
InChIKey: KOSXCVWYEAFBIP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.39, ALogP 4.75, HBA 7, HBD 1, PSA 84.35, QED 0.46
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)c1F
InChIKey: XUSNWPKNOZVCDU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.4, ALogP 5.03, HBA 7, HBD 1, PSA 69.79, QED 0.42
Compound (SMILES): Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)cc2OC(F)(F)F)cn1
InChIKey: JNUQAYABTZKTEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.38, ALogP 5.78, HBA 7, HBD 1, PSA 69.79, QED 0.35
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)cc(F)c1-n1cnc(C)c1
InChIKey: IJVGZSADNSFGIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.4, ALogP 5.03, HBA 7, HBD 1, PSA 69.79, QED 0.42
Compound (SMILES): CCn1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Nc1cc(C(F)(F)F)ccc1F
InChIKey: YKBWQDBCBORIMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.44, ALogP 5.37, HBA 7, HBD 1, PSA 69.79, QED 0.39
Compound (SMILES): COCCn1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nc1Nc1cc(C(F)(F)F)ccc1F
InChIKey: KEUUFBMIEKZMNE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.46, ALogP 5, HBA 8, HBD 1, PSA 79.02, QED 0.35
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CCC#N)n2)ccc1-n1cnc(C)c1
InChIKey: UEHYTRXEDKGHOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.45, ALogP 5.26, HBA 8, HBD 1, PSA 93.58, QED 0.36
Compound (SMILES): COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIKey: ICIJXEDXCAIRIT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.49, ALogP 5.12, HBA 8, HBD 2, PSA 90.02, QED 0.34
Compound (SMILES): COc1cc(-c2nc(N[C@H]3CCC[C@H](C(F)(F)F)C3)n(C)n2)ccc1-n1cnc(C)c1
InChIKey: RXIJGUKVYXFOPW-HOTGVXAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.47, ALogP 4.52, HBA 7, HBD 1, PSA 69.79, QED 0.64
Compound (SMILES): COc1cc(-c2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: XNKHIBYSODZCIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.49, ALogP 4.81, HBA 7, HBD 0, PSA 61, QED 0.56
Compound (SMILES): CNc1ccccc1-c1nc(C(=O)OC)cs1
InChIKey: GADWTAUYJRJWRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 248.31, ALogP 2.64, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CNc1ccccc1-c1nc(C(N)=O)cs1
InChIKey: RVPMTHRVFPKEQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 233.3, ALogP 1.95, HBA 4, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): CNc1ccccc1-c1nc(C(=O)O)cs1
InChIKey: XLIQJCUAXROFGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) assessed as inhibition of acetylcholine hydrolysis preincubated for 15 mins by Ellman method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 234.28, ALogP 2.55, HBA 4, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: YIXMUAOMXLAEIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.85, ALogP 5.15, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: FJRQXKXUXTWSOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 15974 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.86, ALogP 4.85, HBA 4, HBD 1, PSA 87.57, QED 0.56
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: IEUHRUWHWSEANZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.86, ALogP 4.85, HBA 4, HBD 1, PSA 87.57, QED 0.56
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: GLTJNBHVTYFNKW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.86, ALogP 4.85, HBA 4, HBD 1, PSA 87.57, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(CO)cc1)N(Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: DVLWBPIAHOWKEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 456.87, ALogP 4.64, HBA 4, HBD 1, PSA 70.5, QED 0.59
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: RRRCPKHCAXKRRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.87, ALogP 4.25, HBA 4, HBD 1, PSA 93.36, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: NTXUMDYTLHJDCT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.9, ALogP 4.51, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: NLTUUDOCBBASGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.93, ALogP 4.85, HBA 4, HBD 0, PSA 70.58, QED 0.49
Compound (SMILES): O=C(NCCO)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: TUAVQGYGMJCFLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 513.93, ALogP 3.87, HBA 5, HBD 2, PSA 99.6, QED 0.48
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncccc2Cl)cc1
InChIKey: IACXMQOTFFSZDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 9859 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.86, ALogP 3.83, HBA 4, HBD 1, PSA 87.57, QED 0.68
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2Cl)cc1
InChIKey: MFRWTEQLBKUFJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.3, ALogP 4.48, HBA 4, HBD 1, PSA 87.57, QED 0.61
Compound (SMILES): N#Cc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: XXTHOHPFBLTZIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 23782 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.87, ALogP 3.7, HBA 5, HBD 1, PSA 111.36, QED 0.64
Compound (SMILES): Cc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: PKUVLDXZOGFVNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.89, ALogP 4.14, HBA 4, HBD 1, PSA 87.57, QED 0.65
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(-c3ccccc3)cc2Cl)cc1
InChIKey: YVCPHUKKMSWBSC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.96, ALogP 5.5, HBA 4, HBD 1, PSA 87.57, QED 0.38
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2F)cc1
InChIKey: VBEONWICTOPKBL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.4, ALogP 4.33, HBA 4, HBD 1, PSA 87.57, QED 0.56
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: QSHZUPQNJLCBOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.44, ALogP 4.5, HBA 4, HBD 1, PSA 87.57, QED 0.6
Compound (SMILES): N#Cc1cc(C(F)(F)F)cnc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: KVJUISJCKXPJSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.42, ALogP 4.07, HBA 5, HBD 1, PSA 111.36, QED 0.59
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(F)(F)F)cn2)cc1
InChIKey: XHYVYDXJVUCFLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 436.41, ALogP 4.19, HBA 4, HBD 1, PSA 87.57, QED 0.63
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2C(F)(F)F)cc1
InChIKey: GOYZWDMTMACOBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 470.86, ALogP 4.85, HBA 4, HBD 1, PSA 87.57, QED 0.56
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: XOKYWBMBYHJHEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.88, ALogP 4.89, HBA 4, HBD 1, PSA 87.57, QED 0.52
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(CCCc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: ONCWBUXXMWVYOW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 498.91, ALogP 5.28, HBA 4, HBD 1, PSA 87.57, QED 0.46
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(CC2CCCCC2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: MOJQSYINFLURJD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 476.9, ALogP 5.23, HBA 4, HBD 1, PSA 87.57, QED 0.62
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccn2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: BAMDTQUHWHILQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 8419 nM (pChEMBL 5.079999923706055)
Descriptors: MW 471.84, ALogP 4.24, HBA 5, HBD 1, PSA 100.46, QED 0.58
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(CCN2CCOCC2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: VRFDOBLZCIFLEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 493.89, ALogP 2.98, HBA 6, HBD 1, PSA 100.04, QED 0.63
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: CDRBZUVBPKPRTA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.85, ALogP 5.87, HBA 4, HBD 1, PSA 87.57, QED 0.4
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: DJBQNOYYCPDREF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.85, ALogP 5.87, HBA 4, HBD 1, PSA 87.57, QED 0.4
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: TUOBMHOSEHCCIS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.85, ALogP 5.87, HBA 4, HBD 1, PSA 87.57, QED 0.4
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2OC(F)(F)F)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: OGHZZVCOQNORHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554.85, ALogP 5.75, HBA 5, HBD 1, PSA 96.8, QED 0.37
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2cccc(OC(F)(F)F)c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: CRPGXZOGGKNDNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.85, ALogP 5.75, HBA 5, HBD 1, PSA 96.8, QED 0.37
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IJGQFZYYEHCCIZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 554.85, ALogP 5.75, HBA 5, HBD 1, PSA 96.8, QED 0.37
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: WECUMEJQVKOERZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.85, ALogP 4.99, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: WJZTXQAKUXWZIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 556.84, ALogP 6.01, HBA 4, HBD 1, PSA 87.57, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(CN(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: PMMAWGLBEYFLAA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 526.96, ALogP 6.15, HBA 4, HBD 1, PSA 87.57, QED 0.42
Compound (SMILES): CC(C)(c1ccc(CN(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIKey: GVGWRROBXZESQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 580.93, ALogP 6.69, HBA 4, HBD 1, PSA 87.57, QED 0.31
Compound (SMILES): CC1(c2ccc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: CJXHGYWAUTVWDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.95, ALogP 5.9, HBA 4, HBD 1, PSA 87.57, QED 0.42
Compound (SMILES): N#CC1(c2ccc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: SNTSFXKELXMDNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 535.93, ALogP 5.4, HBA 5, HBD 1, PSA 111.36, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CN(c2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: OJPQDNHGSBTGJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 18216 nM (pChEMBL 4.739999771118164)
Descriptors: MW 527.91, ALogP 4.81, HBA 5, HBD 2, PSA 116.67, QED 0.46
Compound (SMILES): CCn1ncc2cc(CN(c3ncc(C(F)(F)F)cc3Cl)S(=O)(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: AVABLTKDQUTJKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 538.94, ALogP 5.22, HBA 6, HBD 1, PSA 105.39, QED 0.35
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3occc3c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IFVVNDCHVQSSBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.88, ALogP 5.59, HBA 5, HBD 1, PSA 100.71, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3ccoc3c2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IBAFYLAYVWMYGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.88, ALogP 5.59, HBA 5, HBD 1, PSA 100.71, QED 0.36
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2ncc(Cl)cc2Cl)cc1
InChIKey: HYWCVPHJIWYXQG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.29, ALogP 5.64, HBA 4, HBD 1, PSA 87.57, QED 0.42
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ncc(Cl)cc2Cl)cc1
InChIKey: CMSUMMIXTLRWFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.3, ALogP 5.5, HBA 4, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): Cc1c(N(Cc2ccc(C(F)(F)F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIKey: MRMGLSYPKLTVCT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FJGFUKYNIJAKTO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin after 30 mins by fluorescence spectroscopic analysis
Measurement: Kd = 26520 nM (pChEMBL 4.579999923706055)
Descriptors: MW 409.67, ALogP 3.26, HBA 3, HBD 7, PSA 121.84, QED 0.09
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIKey: ABOIZKMFUAANLN-FDDCHVKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of purified human BACE1 by FRET assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.6, ALogP 4.12, HBA 4, HBD 2, PSA 85.73, QED 0.7
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIKey: ABOIZKMFUAANLN-WZONZLPQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 420.6, ALogP 4.12, HBA 4, HBD 2, PSA 85.73, QED 0.7
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@@H]2CCCNC2)C1=O
InChIKey: SBFPKNQJSOXSGJ-MAUKXSAKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.48, ALogP 2.47, HBA 3, HBD 3, PSA 68.22, QED 0.73
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCCNC2)C1=O
InChIKey: SBFPKNQJSOXSGJ-CRAIPNDOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.48, ALogP 2.47, HBA 3, HBD 3, PSA 68.22, QED 0.73
Compound (SMILES): CCCCCN1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: AUMPRTPXAKYVDQ-NFBKMPQASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 390.62, ALogP 4.37, HBA 3, HBD 2, PSA 59.43, QED 0.57
Compound (SMILES): CCCNC(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: CHOMXJPJPQZWET-XMSQKQJNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.59, ALogP 3.3, HBA 3, HBD 3, PSA 88.53, QED 0.61
Compound (SMILES): CCCCS(=O)(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: ZHKOWSNDDCOBHT-DENIHFKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 440.65, ALogP 3.31, HBA 4, HBD 2, PSA 93.57, QED 0.58
Compound (SMILES): CCCCC(=O)N1CCC[C@H](C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)C1
InChIKey: WHBVQJZRIGLEOT-AUSIDOKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D (unknown origin)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 404.6, ALogP 3.9, HBA 3, HBD 2, PSA 76.5, QED 0.64
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)cc1
InChIKey: AFITUONLJCEZNL-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 295.36, ALogP 3.76, HBA 3, HBD 1, PSA 49.66, QED 0.86
Compound (SMILES): CC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: BKMOEJZMDGLWQN-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.4, ALogP 4.26, HBA 3, HBD 0, PSA 46.5, QED 0.63
Compound (SMILES): COC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: AZLNFANHCDTUAJ-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.4, ALogP 3.84, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COC(=O)/C=C/c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: QQJYJVZBMJQJJP-KTYKIUSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.44, ALogP 4.24, HBA 4, HBD 0, PSA 55.73, QED 0.6
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(C(=O)O)cc3)S2)cc1
InChIKey: CGIUOSPARHYYCM-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 323.37, ALogP 3.75, HBA 3, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(N)cc3)S2)cc1
InChIKey: UYZVZVJQSGBJEJ-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 294.38, ALogP 3.64, HBA 3, HBD 1, PSA 55.45, QED 0.68
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccc(S(N)(=O)=O)c3)S2)cc1
InChIKey: KMHMLDFWOJBOPC-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.44, ALogP 2.7, HBA 4, HBD 1, PSA 89.59, QED 0.85
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(S(C)(=O)=O)cc3)S2)cc1
InChIKey: ASRVXPYEGBBNRK-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.46, ALogP 3.46, HBA 4, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S2)cc1
InChIKey: LAPQGKYQFVCTRH-RGEXLXHISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.47, ALogP 3.89, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(OCCN4CCOCC4)cc3)S2)cc1
InChIKey: HRVOYRKVVBFXSX-PGMHBOJBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.52, ALogP 3.77, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1
InChIKey: GFCXIAXFJQKFIH-ZHZULCJRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.51, ALogP 3.29, HBA 5, HBD 0, PSA 68.2, QED 0.69
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(OC(=O)N4CCOCC4)cc3)S2)cc1
InChIKey: VUHNMFZQHQUXPV-RGEXLXHISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 408.48, ALogP 3.89, HBA 5, HBD 0, PSA 68.2, QED 0.72
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccncc3)S2)cc1
InChIKey: HTYBVRLQKJWKJS-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 280.35, ALogP 3.45, HBA 3, HBD 0, PSA 42.32, QED 0.79
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccnc3)S2)cc1
InChIKey: GSRJEDXTENIVIZ-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.35, ALogP 3.45, HBA 3, HBD 0, PSA 42.32, QED 0.79
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc[nH]3)S2)cc1
InChIKey: RHIMARAEDAPDSR-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.34, ALogP 3.38, HBA 2, HBD 1, PSA 45.22, QED 0.85
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)cc1
InChIKey: KSDKHWQGRAPYGV-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.4, ALogP 4.54, HBA 2, HBD 1, PSA 45.22, QED 0.71
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccs3)S2)cc1
InChIKey: VQTFUJSYXYRASE-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 285.39, ALogP 4.12, HBA 3, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ncc[nH]3)S2)cc1
InChIKey: HVBIMCPPRSCAND-FLIBITNWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.33, ALogP 2.78, HBA 3, HBD 1, PSA 58.11, QED 0.85
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3[nH]cnc3C)S2)cc1
InChIKey: TYZLRTWQIUPZPF-QPEQYQDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.36, ALogP 3.09, HBA 3, HBD 1, PSA 58.11, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccnc3)=NC2=O)cc1
InChIKey: HAPSPMBYAYCUKQ-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.35, ALogP 3.15, HBA 4, HBD 0, PSA 51.55, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccncc3)=NC2=O)cc1
InChIKey: DLONHLKKMZUTMA-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 296.35, ALogP 3.15, HBA 4, HBD 0, PSA 51.55, QED 0.82
Compound (SMILES): COc1ccc(/C=C2\SC(c3cnccn3)=NC2=O)cc1
InChIKey: NZYRUZWTAXQKNI-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.34, ALogP 2.55, HBA 5, HBD 0, PSA 64.44, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc[n+](C)c3)=NC2=O)cc1.[I-]
InChIKey: LTBVCEJVGAZTPU-AZJSCORLSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.39, ALogP 2.58, HBA 3, HBD 0, PSA 42.54, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1
InChIKey: JGOTVAXIWAWIIS-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.33, ALogP 3.98, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\C=C(c3ccc(C)cc3)NC2=O)cc1
InChIKey: QXIRRPVQXYHRIQ-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 291.35, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccc(C)cc3)NC2=O)cc1
InChIKey: FENKRCYGOGCBDE-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 292.34, ALogP 2.92, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\OC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: BMMSXNQFZPRSAD-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.32, ALogP 3.35, HBA 3, HBD 0, PSA 47.89, QED 0.82
Compound (SMILES): COc1ccc(/N=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: YLVUWNDSFGUTBU-ZCXUNETKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 310.38, ALogP 3.75, HBA 4, HBD 0, PSA 51.02, QED 0.87
Compound (SMILES): COc1ccc(NC2(OC)SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: VZHUZWPVVYOYQG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.42, ALogP 3.44, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1
InChIKey: BNMPPCXFOXHNKI-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.41, ALogP 3.9, HBA 4, HBD 1, PSA 50.69, QED 0.87
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: QDBYNJYDFDPHLN-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 4.41, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)N(C)C2=O)cc1
InChIKey: XJNGIZBUDFODGB-ATVHPVEESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 4.25, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C(=C2SC(c3ccc(C)cc3)=NC2=O)c2ccc(OC)cc2)cc1
InChIKey: ZIQSKODUTZWAIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 415.51, ALogP 5.49, HBA 4, HBD 0, PSA 47.89, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: NVNYEYCADLDCCB-ONCSWLTESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 335.43, ALogP 4.62, HBA 3, HBD 0, PSA 38.66, QED 0.77