lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2cn[nH]c2c1
InChIKey: BVYDNVRIUDIYAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1
InChIKey: JKYNYBKCPRHQEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): Cn1ccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: XHTKCMHMWMUSIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.19, ALogP 4.74, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nccn2c1
InChIKey: UBAFMEWTIFTGLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1
InChIKey: VAENCRBATANKOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: ODHPFVFFVLSYBF-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: DHVDQXWHRNTAOC-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 304.18, ALogP 4.63, HBA 3, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIKey: XEOOLDLJXYEALJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at GHS-R1a (unknown origin)
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 578.12, ALogP 3.62, HBA 9, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-VTNASVEKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: HCSMZVMWZMSHSC-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: GOYGSVJFUAFYBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.01, ALogP 2.79, HBA 8, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: ZCIKFKXYSZCGTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 439.49, ALogP 2.55, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: HVSBKTAFBBXIGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: JWFASRFEZHUZFO-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: HYRZJDXFIXBPRU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.5, ALogP 2.28, HBA 9, HBD 2, PSA 130.47, QED 0.45
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1
InChIKey: WSCXEOSPTMGMGQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.5, ALogP 2.94, HBA 8, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-ZMELPTPBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SIXKXOYWBKFIOX-CIEAOGCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 615.77, ALogP 4.07, HBA 6, HBD 3, PSA 126.13, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: FMJXPOZPHSABSV-LCFAYYECSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 595.74, ALogP 1.85, HBA 7, HBD 4, PSA 145.16, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ZMKRLIQLFDZOLS-CIEAOGCXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Mus musculus
UniProt: P28063
Assay: Inhibition of LMP7 in mouse A20 cells by ELISA
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 609.72, ALogP 3.34, HBA 6, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)Cc2ccccc21
InChIKey: FPVBNNFRXFWSAH-MLOMRDSWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human RPMI8226 cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 638.79, ALogP 4.02, HBA 5, HBD 4, PSA 137.23, QED 0.19
Compound (SMILES): CCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1
InChIKey: OHYPIFPQEYUPDQ-RLSLOFABSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.75
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIKey: FOEGBOXMDBPYEV-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293T cell membranes assessed as reduction in glycerol production using 2-arachidonoyl glycerol substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.57, ALogP 4.86, HBA 5, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by liquid scintillation counting
Measurement: Ki = 4093 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1CC/C=C/CCN1CCc2ccccc2C1
InChIKey: ZTJGIOBVCNIDTE-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 expressed in HEK-293 cells assessed as inhibition in serotonin-induced increase in cAMP level after 45 mins by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.47, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2N1CC/C=C/CCN1CC[C@H]2CCCC[C@@H]2C1
InChIKey: STLOWRIFEMHPHS-QTNQTPCRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 expressed in HEK-293 cells assessed as inhibition in serotonin-induced increase in cAMP level after 45 mins by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.52, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: ZHMCGBRGDVCXLS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: NHEYHWKFXOLIOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.28, ALogP 4.67, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: ONHFEABHFHNJOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 = 16720 nM (pChEMBL 4.78000020980835)
Descriptors: MW 431.28, ALogP 4.38, HBA 6, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): CN1CCN(C(=O)C2(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: KWWIBMICKVLCQR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 404.3, ALogP 4.2, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LOOXCVLUAQARJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 438.53, ALogP 4.14, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: BJXPQZHOHBSDED-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In-Vitro Fluorescence Assay: In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluorescent group (MCA=(7-methoxycoumarin-4-yl)acetyl) which is quenched by energy transfer from a Dpn (2,4 dinitrophenyl) group on the same molecule, in Greiner 384-well nb microtitre plates. Cleavage of the peptidic substrate by cathepsin D causes an increase in the fluorescence intensity. In order to determine the efficacy of substances, the time-dependent increase in the fluorescence intensity in the presence of the substance was compared with the time-dependent increase in fluorescence in the absence of substances. The reference substance used was pepstatin A (Sigma-Aldrich). The substrate used was MCA-GKPILFFRLK(Dnp)d-RNH2 (Enzo Life Sciences, Lörrach). The enzyme employed was cathepsin D isolated from the human liver (Sigma-Aldrich) in a final concentration of 1.4 nM. The test was carried out in 100 mM sodium acetate buffer, 1.25% (v/v) of DMSO, 0.25% (w/v) of Chaps, pH 5.5. 2 μl of each substance solution with serially diluted substance concentration were added to in each case 4 μl of cathepsin D solution and incubated at room temperature for 10 min. The reaction was started by addition of 2 μl of substrate solution (final concentration 5 μM). After carrying out a starting-point fluorescence measurement (excitation wavelength 340 nm/emission wavelength 450 nm) using an Envision multilabel reader (Perkin Elmer), the reaction was incubated at room temperature for 60 min. The amount of peptide fragment cleaved off during the reaction time was subsequently measured by determination of the increase in the fluorescence intensity at 450 nm (excitation wavelength 340 nm).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 528.63, ALogP 3.69, HBA 6, HBD 4, PSA 121.77, QED 0.26
Compound (SMILES): C#CCOc1ccc2oc(=O)ccc2c1
InChIKey: BJPVWUGQYQUNTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4747.6 nM (pChEMBL 5.320000171661377)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CCN(CCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: GDXNXPQGVOTDDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.64, ALogP 5.08, HBA 4, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): CCN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: MNXZMODOWBSHCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.67, ALogP 5.47, HBA 4, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NZAHEPIMJGOXMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 471.56, ALogP 4.48, HBA 6, HBD 3, PSA 104.46, QED 0.26
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NNC(=S)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LSJUOQUGCKLCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 92800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 474.54, ALogP 3.49, HBA 6, HBD 4, PSA 116.49, QED 0.2
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C1\SCC(=O)N1c1c2c(nc3ccccc13)CCCC2
InChIKey: RIKRBQRHKWZGBG-IKPAITLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 514.56, ALogP 3.64, HBA 8, HBD 2, PSA 125.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1
InChIKey: JGUIZDSDTXOOHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)cc2)cc1
InChIKey: XEDQBNJZQCYXQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): C=CCN1C(=O)C=C(C)OS1(=O)=O
InChIKey: STJZIODHBBRVOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 203.22, ALogP 0.18, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: FXVFRXSUGVKOEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 203.22, ALogP 0.77, HBA 4, HBD 0, PSA 64.96, QED 0.62
Compound (SMILES): C#CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: RGEJTOGJSXQUFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 201.2, ALogP 0.21, HBA 4, HBD 0, PSA 64.96, QED 0.57
Compound (SMILES): CC1=CC(OCC#N)=NS(=O)(=O)O1
InChIKey: YLSJFAIUHLKODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 202.19, ALogP 0.1, HBA 5, HBD 0, PSA 88.75, QED 0.6
Compound (SMILES): CC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: UONGHJMLZKSCRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.22, ALogP -0.42, HBA 5, HBD 0, PSA 80.75, QED 0.63
Compound (SMILES): CC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: XKYXBFJJUICKDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.22, ALogP 0.17, HBA 5, HBD 0, PSA 82.03, QED 0.66
Compound (SMILES): CCOC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: ZQTQKPGGXJMGJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 249.24, ALogP -0.44, HBA 6, HBD 0, PSA 89.98, QED 0.63
Compound (SMILES): CCOC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: GXUFZUKCBVLTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 249.24, ALogP 0.14, HBA 6, HBD 0, PSA 91.26, QED 0.66
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2[N+](=O)[O-])S(=O)(=O)O1
InChIKey: ACBFQLARQWFZLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2ccccc2[N+](=O)[O-])=NS(=O)(=O)O1
InChIKey: GYSYOZZFLHSOSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: KBGOJRMOFZLHSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1
InChIKey: GSNJBZLYQBPNQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(OCc2ccccc2Br)=NS(=O)(=O)O1
InChIKey: GQZLGRRVAKMING-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.17, ALogP 2.54, HBA 4, HBD 0, PSA 64.96, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(Br)c2)S(=O)(=O)O1
InChIKey: TUBFVHATPUIESO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.17, ALogP 1.96, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2F)S(=O)(=O)O1
InChIKey: GJIIUANEOVNEDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(F)c2)S(=O)(=O)O1
InChIKey: GUPXEGIUUNRLST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(OCc2cccc(F)c2)=NS(=O)(=O)O1
InChIKey: SFDZJNGLOLLYOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.27, ALogP 1.92, HBA 4, HBD 0, PSA 64.96, QED 0.82
Compound (SMILES): CC1=CC(=O)N(Cc2c(F)cccc2F)S(=O)(=O)O1
InChIKey: BPKVXAKFVAFVAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 289.26, ALogP 1.47, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: JVZURBDGHMCQTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 278.29, ALogP 1.07, HBA 5, HBD 0, PSA 87.47, QED 0.81
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
InChIKey: FATGRSGTHGRNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 281.29, ALogP 0.88, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccccc2)=NS(=O)(=O)O1
InChIKey: OXMJYOFQUURVNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 281.29, ALogP 1.46, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: GPFJEIGENNWDHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 404.4, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: LFKPJUFFMOTFRX-ODLFYWEKSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 488.5, ALogP 3.8, HBA 5, HBD 5, PSA 149.62, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1
InChIKey: HYDSSXBBNYALNP-UQQQWYQISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly[Glu:Tyr] substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.68, ALogP 3.93, HBA 6, HBD 5, PSA 144.66, QED 0.18
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using 3-Cyano-7-ethoxycoumarin substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: CSGMIVCOTWOCPC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 10485 nM (pChEMBL 4.980000019073486)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1
InChIKey: NAEAGLUMQZLQJC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 474.47, ALogP 3.7, HBA 9, HBD 2, PSA 124.8, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: KDYAMWXNWWOJBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn2ccccc2n1
InChIKey: NOUYXTFEXJHBRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.38, ALogP 3.97, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1
InChIKey: UDOZPIGWNKAYKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.49, ALogP 3.69, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: OWKWAFZWCZQWNM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ncnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: HISGEOZMKTZBBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.53, ALogP 2.61, HBA 7, HBD 1, PSA 78.66, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellular loop II of D2 receptor expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: BNYKYKBRFUPQSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 502.59, ALogP 4.61, HBA 5, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: GZSHNIANTLMMJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 503.57, ALogP 4, HBA 6, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: RJRFHPUWQFNLFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4nc(Cl)ccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VCZAICHKRVTUHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 539.01, ALogP 3.82, HBA 8, HBD 1, PSA 91.55, QED 0.46
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12
InChIKey: DKBPQSXNYNGHQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 559.68, ALogP 4.67, HBA 6, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: CMHSZUJWIWDLDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 584.79 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCC1=N2
InChIKey: UVYNECUSQBZMSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellmans method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.45, ALogP 3.58, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: GDJCEVNDAZNLPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6.902 nM (pChEMBL 8.15999984741211)
Descriptors: MW 375.47, ALogP 3.68, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: PAUUUEWXSGQDRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1874.99 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.5, ALogP 4.07, HBA 5, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: QYRYFILGDDFGJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3
InChIKey: MIPWRXSZLNVAKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 10.94 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 3.54, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1Cc1ccccc1-2
InChIKey: VKOZVVGTANTLFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1725.84 nM (pChEMBL 5.760000228881836)
Descriptors: MW 423.52, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1Cc1ccccc1-2
InChIKey: FNPVIOSBFNALDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 9099.13 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.4, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: MIQVJQGPYICMPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5.458 nM (pChEMBL 8.260000228881836)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1ccccc1-3
InChIKey: VCKXKSQVWHZQHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 47.53 nM (pChEMBL 7.320000171661377)
Descriptors: MW 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WGNYJTRBJZWNOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1832.31 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.54, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WYDAWNYRRQAAEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 8689.6 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.43, ALogP 3.29, HBA 6, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: PFYRGBJRPBPVMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 57.02 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: XSSSDRLEDOFMQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 864.97 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.55, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: ILRYAGJOBSWSSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 3605.79 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCc1ccccc1-3
InChIKey: GLVFHGWUKQPBOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 72.11 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.52, ALogP 4.12, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: SRUBEYBHGYYIOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1840.77 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.57, ALogP 4.84, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: YGMTUJWKFDIKGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 10256.52 nM (pChEMBL 4.989999771118164)
Descriptors: MW 386.46, ALogP 3.68, HBA 6, HBD 0, PSA 61.94, QED 0.49
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: FFIZZPFJAXHTDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCC2
InChIKey: LXPSFEADEMEYEK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 5223.96 nM (pChEMBL 5.28000020980835)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCC2
InChIKey: JQHVEQJVOICSCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 10543.87 nM (pChEMBL 4.980000019073486)
Descriptors: MW 313.4, ALogP 2.21, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: DWOXBDXTFVOWJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 100.69 nM (pChEMBL 7)
Descriptors: MW 315.42, ALogP 2.45, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCC2
InChIKey: NAWSEIOAWKWGFQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.47, ALogP 3.17, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCC2
InChIKey: JURKPKKPJKIBGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 14655.48 nM (pChEMBL 4.829999923706055)
Descriptors: MW 310.36, ALogP 2.01, HBA 6, HBD 0, PSA 61.94, QED 0.68
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCC2
InChIKey: SWZRIMBMJKPHQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 33.27 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78