lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 43556 nM (pChEMBL 4.360000133514404)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-NUSFMGPTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: QKVTWRWVIYKMPH-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.87, ALogP 1.59, HBA 4, HBD 1, PSA 93.51, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(F)cc3C2)C(=O)N1
InChIKey: MRFBMINIRVQNFI-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 1.08, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-4-DAMP from human muscarinic M3 receptor expressed in BHK-21 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-KEKNWZKVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIKey: YMCBLPZMUVVYPZ-ANYOKISRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.64, ALogP 1.72, HBA 10, HBD 4, PSA 183.22, QED 0.17
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-FXONDUCNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: KRIKEQPXWUJINC-XSFVSMFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 44705 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-XSFVSMFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 37955 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1
InChIKey: AGDIQXJJZSTMQS-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.42, ALogP 1.96, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1
InChIKey: MVXFKQSPQCMUFM-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 0.98, HBA 4, HBD 1, PSA 93.51, QED 0.85
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: NGOLMNWQNHWEKU-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.45, ALogP 3.59, HBA 7, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK by HTRF assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(CCCN3C(=O)CCc4cc(F)c(F)cc43)CC2)cc1OC
InChIKey: XGOZHCNNVCVDJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in BHK-21 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.57, ALogP 3.47, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCOC2O3)cc1
InChIKey: QIYIAVWWIGXXBQ-QWAKEFERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
InChIKey: PZIXFIHNPCGTEW-ANYOKISRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 528.61, ALogP 1.14, HBA 9, HBD 4, PSA 174.51, QED 0.21
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
InChIKey: DPDSXVZBABJLPY-WCSIJFPASA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 517.67, ALogP 1.55, HBA 7, HBD 3, PSA 120.08, QED 0.25
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-AGYNKUJHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-GODZOQJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1
InChIKey: QTZMSDAPQLNSRC-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 1.04, HBA 5, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3cc(C(F)(F)F)nc3C2)C(=O)N1
InChIKey: AYVUWXKLZDSRKI-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.41, ALogP 0.65, HBA 6, HBD 1, PSA 111.33, QED 0.75
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: GUFQYCOGYHRMAZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.54, ALogP 3.49, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIKey: RQFCJASXJCIDSX-GFRUICAKSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Mus musculus
UniProt: P70349
Assay: Binding affinity to mouse HINT1 by NMR analysis
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 363.22, ALogP -2.57, HBA 10, HBD 6, PSA 206.04, QED 0.31
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(Cl)c3)cc2C)n1
InChIKey: PZVIQPBSJBPATG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 445.91, ALogP 5.59, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C)n1
InChIKey: CULXCGPBYYEBGM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 445.91, ALogP 5.59, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-VVLNONDKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1
InChIKey: KITTXCKZJBJAGL-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.4, ALogP 0.05, HBA 7, HBD 1, PSA 124.22, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: HAUFVTOXNBPOCA-SNRMKQJTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.77
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C)n1
InChIKey: OXCBIRNMZPQWLB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 503.56, ALogP 6.73, HBA 7, HBD 2, PSA 98.26, QED 0.24
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1
InChIKey: ICSPLQZPXDQLPF-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1
InChIKey: ICSPLQZPXDQLPF-TYYASITHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: WOGKJRCNUNAYLU-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1
InChIKey: KZHXFLLBTVQFGL-SZMVWBNQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 0.14, HBA 6, HBD 1, PSA 109.64, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C(=O)N1
InChIKey: GTLLDRLWHPCRMB-IHPCNDPISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.93, ALogP 2.37, HBA 4, HBD 1, PSA 93.51, QED 0.78
Compound (SMILES): Cn1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIKey: FOEUPKDQBBKJIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 313.38, ALogP 2.81, HBA 4, HBD 0, PSA 56.14, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccn(-c3ccccc3F)c2)cc1
InChIKey: DAUXFNDEYXUIPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 343.38, ALogP 3.25, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2C)n1
InChIKey: GASPHORHXIOCBB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 503.56, ALogP 6.73, HBA 7, HBD 2, PSA 98.26, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIKey: QAAXGHXQLIVPJE-LTGZKZEYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.45, ALogP 4.51, HBA 3, HBD 0, PSA 51.21, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C\c2ccccc2)c2ccccc2)cc1
InChIKey: QAAXGHXQLIVPJE-PGMHBOJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.45, ALogP 4.51, HBA 3, HBD 0, PSA 51.21, QED 0.38
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: WOGKJRCNUNAYLU-TYYASITHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: WOGKJRCNUNAYLU-IRTGHPOMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCC2)C(=O)N1
InChIKey: BCYZQPRFYMOAPN-AVGNSLFASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 0.02, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCCC2)C(=O)N1
InChIKey: KKGGFSCOYYBHAU-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 0.41, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)C(=O)N1
InChIKey: OOPZADVYFLNXCP-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 1.03, HBA 4, HBD 2, PSA 102.3, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: RKEQYMMBIKIYDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 299.35, ALogP 2.8, HBA 3, HBD 1, PSA 67, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JUBVJXZAZSUNAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.42, ALogP 2.56, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: BGECTZFWNCWETG-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.44, ALogP 4.65, HBA 3, HBD 0, PSA 51.21, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C\c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: BGECTZFWNCWETG-QNGOZBTKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.44, ALogP 4.65, HBA 3, HBD 0, PSA 51.21, QED 0.37
Compound (SMILES): COc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1
InChIKey: YVZXLXBAZVCFKA-NODXGKJPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: UYJOKMDLJXDDNB-QAETUUGQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 0.89, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: MLZSREQEKWMXEA-STECZYCISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.86, ALogP 1.54, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): COC(=O)c1cccc2c1[nH]c1c2ccc2c(C=O)c[nH]c21
InChIKey: RDPUEIZFSORAPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.29, ALogP 3.4, HBA 3, HBD 2, PSA 74.95, QED 0.44
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3cccc(C(F)(F)F)c3[nH]c12
InChIKey: SHXZNKIVNYEJBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 302.25, ALogP 4.63, HBA 1, HBD 2, PSA 48.65, QED 0.49
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2C)n1
InChIKey: XIZHRWKYFLKHBC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.58, ALogP 6.68, HBA 7, HBD 3, PSA 101.06, QED 0.22
Compound (SMILES): Cc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: JIUDLNXREYFIAA-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.48, ALogP 4.82, HBA 3, HBD 0, PSA 51.21, QED 0.36
Compound (SMILES): Cc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: JIUDLNXREYFIAA-JWGURIENSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.48, ALogP 4.82, HBA 3, HBD 0, PSA 51.21, QED 0.36
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: XEYZLQVNZFQPGD-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.4, ALogP 1.18, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): O=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: GDKLHOZUSOEUKJ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.45, ALogP 0.96, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)c(C)c2)n1
InChIKey: VHJIZZORCPKCDP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.58, ALogP 6.68, HBA 7, HBD 3, PSA 101.06, QED 0.22
Compound (SMILES): COc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: PSPGWQBSEPDIST-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.48, ALogP 4.52, HBA 4, HBD 0, PSA 60.44, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIKey: PSPGWQBSEPDIST-JWGURIENSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 392.48, ALogP 4.52, HBA 4, HBD 0, PSA 60.44, QED 0.35
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: PHRXHZRDJNSXDF-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: PHRXHZRDJNSXDF-FWORZXNSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIKey: PHRXHZRDJNSXDF-BMOWLENRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): O=C1N[C@H](C(=O)N2CCCC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ABWHSJNIPGGFMO-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 1.05, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1N[C@H](C(=O)N2CCC[C@H]2B(O)O)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ITLZQNVDXDVBBF-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.23
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1
InChIKey: HEUSNEARDHIKKU-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.45, ALogP 4.22, HBA 4, HBD 1, PSA 71.44, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2cccs2)c2ccccc2)cc1
InChIKey: AKODJYWXZQXLMX-XMHGGMMESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.48, ALogP 4.58, HBA 4, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1
InChIKey: RTHZGXDDKDOBFV-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)C1
InChIKey: RTHZGXDDKDOBFV-PFMFLNCGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1
InChIKey: NWQWTMZVVHKXDY-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: GMEYLIVUYGWWQB-FHWLQOOXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YLXYSUMFNLMYFL-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP -0.1, HBA 4, HBD 2, PSA 112.81, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C(=Cc2ccncc2)c2ccccc2)cc1
InChIKey: QGVVRVXIAQZHAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.44, ALogP 3.91, HBA 4, HBD 0, PSA 64.1, QED 0.51
Compound (SMILES): CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-QUOSNDFLSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity towards LXR alpha receptor was determined in LiSA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1
InChIKey: NWQWTMZVVHKXDY-PFMFLNCGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-BSOSBYQFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: BFOYGDDPGLNFME-JQWIXIFHSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of His-tagged human MTAP
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 289.38, ALogP 1.52, HBA 5, HBD 3, PSA 91.06, QED 0.78
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)Cc1ccc(F)cc1
InChIKey: KEPKJFBNFMUYMW-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 16.52 nM (pChEMBL 7.78000020980835)
Descriptors: MW 562.02, ALogP 6.81, HBA 6, HBD 2, PSA 90.28, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
InChIKey: WOFSPKZUAHWIEK-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 453.91, ALogP 4.76, HBA 6, HBD 3, PSA 99.07, QED 0.43
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1ccccc1
InChIKey: PDVWHPMPZIEYSY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.32, ALogP 2.15, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: LQCIKRNQMUFICQ-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.52, ALogP 2.63, HBA 7, HBD 4, PSA 99.38, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNCc1cn(CCF)nn1
InChIKey: PLNCBERXTZFKGL-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 21.97 nM (pChEMBL 7.659999847412109)
Descriptors: MW 567, ALogP 4.89, HBA 9, HBD 3, PSA 129.78, QED 0.16
Compound (SMILES): CNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCF
InChIKey: BKVGIHTVFOZUEA-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 471.89, ALogP 4.7, HBA 6, HBD 3, PSA 99.07, QED 0.39
Compound (SMILES): O=C(CCCCC1CC(C(=O)NO)=NO1)Nc1ccccc1
InChIKey: HGOLKWFUDSCKQX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.33, ALogP 1.84, HBA 5, HBD 3, PSA 100.02, QED 0.41
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIKey: SCRSXZZGUOEUBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.56, ALogP 6.73, HBA 8, HBD 2, PSA 97.74, QED 0.25
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)N4CCc5ccccc5C4)ccc3N(C)[C@@H]12
InChIKey: IIFRKALDATVOJE-GGAORHGYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.61, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CNCC(CSc1ccc(C(F)(F)F)cc1)c1c[nH]cn1
InChIKey: MJFULYPEKJAFJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP 3.52, HBA 3, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): CNCC(CSc1ccc(C(C)(C)C)cc1)c1c[nH]cn1
InChIKey: CIHOROYSJCZFIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.48, ALogP 3.8, HBA 3, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): COc1cc(-c2ccc(C(=O)O)c(O)c2)cc(OC)c1O
InChIKey: FWYJFPNSMSHCLY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.27, ALogP 2.48, HBA 5, HBD 3, PSA 96.22, QED 0.8
Compound (SMILES): COc1cc(-c2ccc(C(=O)NCc3ccccc3)c(O)c2)cc(OC)c1O
InChIKey: XGHKGNLWTRRFHW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 379.41, ALogP 3.71, HBA 5, HBD 3, PSA 88.02, QED 0.61
Compound (SMILES): C#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: DBNKNZTWWHDYFH-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.93, ALogP 4.76, HBA 6, HBD 3, PSA 99.07, QED 0.23
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70s6k by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: VGVKTKUHIJKMHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.54, ALogP 4.58, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2ccccn2)c2c[nH]cn2)cc1
InChIKey: MLAPUIMOWWEFIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2ccccn2)c2c[nH]cn2)cc1
InChIKey: UNQMLUWBMWGIRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCCNC(=O)c1ccc(-c2cc(OC)c(O)c(OC)c2)cc1
InChIKey: QJEWDGFMVHENFW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 329.4, ALogP 3.61, HBA 4, HBD 2, PSA 67.79, QED 0.76
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCF
InChIKey: ADJACMYOQMAGTE-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 = 23.02 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.95, ALogP 5.44, HBA 6, HBD 2, PSA 90.28, QED 0.36
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/c1cn(CCF)nn1
InChIKey: ZSMLGVFRQDVJPG-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.93, ALogP 5.25, HBA 8, HBD 2, PSA 117.75, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2cccnc2)c2c[nH]cn2)cc1
InChIKey: DZWHJWIZJPROQA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2cccnc2)c2c[nH]cn2)cc1
InChIKey: YVGCLDBDDBQLIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2ccncc2)c2c[nH]cn2)cc1
InChIKey: YXEZVHWJNRFKSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-KEVMXDQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O
InChIKey: HGEQTKWTBCNJEW-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.4, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12
InChIKey: QVGIJGPVKMNEPA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.16
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: HSIDTMLTVRFYGR-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COCCNc1ccc2ncc(-c3ccc(F)cc3)n2n1
InChIKey: LDGQYCUDRXOSIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4004 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.31, ALogP 2.59, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YSWSPOWPCMUWGP-IZFXNUPESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2ccncc2)c2c[nH]cn2)cc1
InChIKey: YQIPYEQUGQGKAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(SC[C@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79