lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: OVKULNJFRTYROJ-MNOVXSKESA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21 by spectrophotometry
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 307.42, ALogP 1.09, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): CCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
InChIKey: VWBWUCDQZUSUQC-KOMHVXODSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 309.4, ALogP 0.03, HBA 7, HBD 5, PSA 120.08, QED 0.54
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SCc2ccccc2F)cc1
InChIKey: LXAATTAUTVWTEQ-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.89, ALogP 6.24, HBA 5, HBD 1, PSA 97.51, QED 0.18
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccccc2Cl)cc1
InChIKey: RJLHULXOUISPSV-CIAFOILYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.89, ALogP 6.24, HBA 5, HBD 1, PSA 97.51, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: JRNVXXWCJAJTSN-KDBSYOKJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 514.6, ALogP 3.07, HBA 6, HBD 3, PSA 138.87, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1=O
InChIKey: GEDYQQXTTMSJSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.27, ALogP 0.3, HBA 8, HBD 1, PSA 168.44, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: MYLWHPNSZBTYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 330.35, ALogP -1.47, HBA 7, HBD 2, PSA 155.21, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])c3nonc23)ccc1=O
InChIKey: XGMTYCRIFZNDGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 337.27, ALogP -0.07, HBA 9, HBD 1, PSA 164.22, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: FICNZZJYVDEKJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 535.03, ALogP 7.08, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)n2nnc3ccccc32)cc1
InChIKey: YZTXRRMHGGKEOY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 307.4, ALogP 4.07, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)n1
InChIKey: XNAPMNJDQUJCRX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 296.41, ALogP 4.33, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nccn4-5)CC3)cccc2n1
InChIKey: LHWYHPOPXMPQGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CC4(CCCC4)CC3=O)(c3ccccc3)O2)CC1
InChIKey: MZMIENIIBMNHDS-VVFBEHOQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement [3H]prazosin of human recombinant alpha1A adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 533.67, ALogP 3.8, HBA 7, HBD 0, PSA 71.55, QED 0.5
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-GXWFBMCDSA-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: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1
InChIKey: YIFIPJKYDULCSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.42, ALogP 2.23, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCC(=O)NC1CCN(CCCN2C(=O)COc3cc(F)c(F)cc32)CC1
InChIKey: AVFXNOKZTBKFHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.42, ALogP 2.07, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C
InChIKey: GGECGLKTHHBHRG-BBMPLOMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 524.66, ALogP 2.69, HBA 6, HBD 3, PSA 116.84, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCN(C)C
InChIKey: BVYSBHFSUCNWMZ-CGAIIQECSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 510.64, ALogP 2.3, HBA 6, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: JBCSKFKLXZHIIW-XMHGGMMESA-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 = 13126 nM (pChEMBL 4.880000114440918)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-XMHGGMMESA-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 = 204 nM (pChEMBL 6.690000057220459)
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 insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 384.41, ALogP 1.08, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1cc([N+](=O)[O-])ccc1O
InChIKey: ZVHQRCCECUCUQZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.34, ALogP 2.64, HBA 9, HBD 5, PSA 166.29, QED 0.15
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1cccc([N+](=O)[O-])c1
InChIKey: FCQPHPQKBDBVLA-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.34, ALogP 2.93, HBA 8, HBD 4, PSA 146.06, QED 0.18
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2ccc(O)cc2Cl)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: SMZMQFAPMPRASR-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 576.12, ALogP 3.63, HBA 7, HBD 6, PSA 147.99, QED 0.18
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-AFDX-384 from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1
InChIKey: UXVSPVZNGAZNRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.52, ALogP 3.46, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-KEKNWZKVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
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-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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] 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 = 40 nM (pChEMBL 7.400000095367432)
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] 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 = 26811 nM (pChEMBL 4.570000171661377)
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] 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 = 14 nM (pChEMBL 7.849999904632568)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.45, ALogP 0.98, HBA 4, HBD 1, PSA 93.51, QED 0.85
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)c2cc(O)c(O)cc2c2cc(O)c(O)cc21
InChIKey: JQJWAAIAYLFFJN-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.35, ALogP 2.9, HBA 7, HBD 4, PSA 126.71, QED 0.32
Compound (SMILES): CCN(Cc1ccc(O)cc1Cl)C(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: CLUFTXJUPWPJGK-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 604.17, ALogP 4.36, HBA 7, HBD 5, PSA 139.2, QED 0.18
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Cl)cc2C)n1
InChIKey: XHCUYQWWUUSZAR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.91, ALogP 5.59, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(CCCN3C(=O)CCc4cc(F)c(F)cc43)CC2)cc1OC
InChIKey: XGOZHCNNVCVDJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in BHK-21 cells coexpressing Galpha16 subunit assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (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: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
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 = 47.86 nM (pChEMBL 7.320000171661377)
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] 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 = 4786.3 nM (pChEMBL 5.320000171661377)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 fluorescence quenching assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 363.22, ALogP -2.57, HBA 10, HBD 6, PSA 206.04, QED 0.31
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: LEOQYQWAALBACN-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.51, ALogP 3.86, HBA 8, HBD 4, PSA 137.06, QED 0.22
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: PIHHGNUFNUKUEX-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 576.12, ALogP 3.63, HBA 7, HBD 6, PSA 147.99, QED 0.18
Compound (SMILES): CCN(CCO)CCCNc1ccnc2cc(Cl)ccc12
InChIKey: TUQGOHBCIDWLPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.83, ALogP 3, HBA 4, HBD 2, PSA 48.39, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(C)=O)ccc1S(=O)(=O)c1ccc(NC(C)=O)cc1C(=O)OC
InChIKey: GATXOPXLLIMJGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.45, ALogP 2.01, HBA 8, HBD 2, PSA 144.94, QED 0.64
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 by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.91, ALogP 5.59, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): COc1cccc(CC(=O)NC2CCN(CCCN3C(=O)COc4ccccc43)CC2)c1
InChIKey: PQBNTIOMKCBFPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.54, ALogP 2.63, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3c(F)cccc32)CC1
InChIKey: FNUCNTBFNSAGSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.53, ALogP 3.32, HBA 3, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2
InChIKey: ZRWYMOGAPUKQLT-ICSRJNTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): COc1ccc(C(CN(C)N)OCc2ccccc2)cc1
InChIKey: YQZYSFCBZSKMDG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.37, ALogP 2.76, HBA 4, HBD 1, PSA 47.72, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: ADAIXZRFHNMDSG-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.66, ALogP 6.39, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(-c2ccccc2)cc1
InChIKey: ONKSSJSNIRVBIE-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 296.75, ALogP 5.5, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-NBVRZTHBSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-VVLNONDKSA-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 = 9 nM (pChEMBL 8.050000190734863)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 427.48, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ZBMMHYBVPMKLTD-LZYBPNLTSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.27, ALogP 1.34, HBA 7, HBD 3, PSA 142.13, QED 0.19
Compound (SMILES): O=c1c(-c2ccc(O)c(O)c2)c(O)oc2cc(O)ccc12
InChIKey: PBDVXTPTYCBYBR-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): Nc1cccc(Nc2ncnc3c2sc2ccc(N)cc23)c1
InChIKey: JOEKPJUGQPJLDY-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.38, ALogP 3.75, HBA 6, HBD 3, PSA 89.85, QED 0.49
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)cc(Cl)c2O)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: UQXAYUDUCJABOF-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 610.56, ALogP 4.28, HBA 7, HBD 6, PSA 147.99, QED 0.17
Compound (SMILES): Cc1cc2[nH]c(=S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C
InChIKey: FGFPISQFVBBAPC-FDYHWXHSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.38, ALogP 0.93, HBA 6, HBD 4, PSA 90.64, QED 0.62
Compound (SMILES): O=Cc1cc(CCCCCCc2ccc(O)c(C=O)c2)ccc1O
InChIKey: MDKDMSQAAIEAOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 326.39, ALogP 4.07, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): C[C@H](N[C@@H](C)COc1ccccc1)[C@@H](O)c1ccc(O)cc1
InChIKey: BMUKKTUHUDJSNZ-SUNYJGFJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
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 by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 503.56, ALogP 6.73, HBA 7, HBD 2, PSA 98.26, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3cc(F)ccc32)CC1
InChIKey: CCRMFAIAQJFSMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.53, ALogP 3.32, HBA 3, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3ccc(F)cc32)CC1
InChIKey: TUKAOMOJODAVCA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.53, ALogP 3.32, HBA 3, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): Nc1ncccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: RRAMCIZUXAAMIB-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.78, ALogP 4.36, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1
InChIKey: OFBDFQVCWOCCAY-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 318.29, ALogP 3.95, HBA 6, HBD 1, PSA 115.74, QED 0.64
Compound (SMILES): CC1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1
InChIKey: ICSPLQZPXDQLPF-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA 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 = 43780 nM (pChEMBL 4.360000133514404)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA 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 = 40570 nM (pChEMBL 4.389999866485596)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA 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 = 42660 nM (pChEMBL 4.369999885559082)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.93, ALogP 2.37, HBA 4, HBD 1, PSA 93.51, QED 0.78
Compound (SMILES): C=CCN(CC=C)C(=S)/N=C1\C(=O)Nc2cc(C)c(O)c(C)c21
InChIKey: MTDYVCJCWISUMJ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.43, ALogP 2.71, HBA 3, HBD 2, PSA 64.93, QED 0.51
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc(O)c(O)c1
InChIKey: WUSWDVOOISBDMP-WZUFQYTHSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.25, ALogP 2.5, HBA 5, HBD 3, PSA 112.7, QED 0.34
Compound (SMILES): Cn1cc(C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIKey: FOEUPKDQBBKJIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
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)c2cccn2-c2ccccc2F)cc1
InChIKey: HDAZWIGBPLCLOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 343.38, ALogP 3.25, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccn(-c3ccccc3F)c2)cc1
InChIKey: DAUXFNDEYXUIPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.38, ALogP 3.25, HBA 4, HBD 0, PSA 56.14, QED 0.68
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: SOGRYZBVVDFFSY-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 610.56, ALogP 4.28, HBA 7, HBD 6, PSA 147.99, QED 0.17
Compound (SMILES): COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
InChIKey: PXDNXJSDGQBLKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 452.45, ALogP 0.27, HBA 9, HBD 3, PSA 168.92, QED 0.48
Compound (SMILES): CC(C)CC1C(=O)N(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)CN1Cc1ccccc1
InChIKey: NHIXMNVJGXLWKW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Reversible competitive inhibition of human neutrophil elastase by Dixon plot analysis
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 528.65, ALogP 4.27, HBA 5, HBD 2, PSA 90.98, QED 0.39
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 by HTRF assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.56, ALogP 6.73, HBA 7, HBD 2, PSA 98.26, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)CCc3cccc(F)c32)CC1
InChIKey: CYBGLMVMPDDUMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.53, ALogP 3.32, HBA 3, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCC(=O)N2CCCN1CCC(NC(=O)Cc2ccccc2)CC1
InChIKey: UKRRWVUULVILFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.57, ALogP 3.19, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2Cc1ccccc1
InChIKey: MFSFKJAYNZMHEN-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 160.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIKey: QAAXGHXQLIVPJE-LTGZKZEYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 13270 nM (pChEMBL 4.880000114440918)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.45, ALogP 4.51, HBA 3, HBD 0, PSA 51.21, QED 0.38
Compound (SMILES): CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(O)c1
InChIKey: FQTHVFMLHOSDQC-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 307.73, ALogP 4.7, HBA 4, HBD 1, PSA 72.6, QED 0.64
Compound (SMILES): C/C=C/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2O)cc1
InChIKey: HWGQVNFPRPGVED-MQQKCMAXSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 329.78, ALogP 4.91, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CCCc1cc(O)c(Oc2ccc(C#N)cc2Cl)c(O)c1
InChIKey: NUNRUTDTVCMDGA-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 303.75, ALogP 4.37, HBA 4, HBD 2, PSA 73.48, QED 0.88
Compound (SMILES): C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: WOGKJRCNUNAYLU-TYYASITHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA 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 = 38840 nM (pChEMBL 4.409999847412109)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA 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 = 10090 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(N/N=C3/CCCC(C)C3)n2)cc1
InChIKey: YEYYXLNUWDBKDV-CYVLTUHYSA-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 299.44, ALogP 5.1, 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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.38, ALogP 1.03, HBA 4, HBD 2, PSA 102.3, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(NC(C)=O)cc32)ccc1O
InChIKey: OPFTWGJMVCIPHK-AUWJEWJLSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.34, ALogP 2.85, HBA 4, HBD 3, PSA 87.66, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C(=O)N/N=C/c1ccc(O)c(O)c1
InChIKey: CTBVOYDARNWFLQ-ZEELXFFVSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 358.31, ALogP 0.11, HBA 8, HBD 6, PSA 163.84, QED 0.2
Compound (SMILES): Nc1ccc(Nc2ncnc3c2sc2ccc(N)cc23)cc1
InChIKey: XVZJZCMOBXPVKG-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 307.38, ALogP 3.75, HBA 6, HBD 3, PSA 89.85, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: RKEQYMMBIKIYDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 299.35, ALogP 2.8, HBA 3, HBD 1, PSA 67, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2Oc3ccccc3-n3cccc32)cc1
InChIKey: SFTNUIFOMNGJMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 325.39, ALogP 3.36, HBA 4, HBD 0, PSA 48.3, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JUBVJXZAZSUNAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 334.42, ALogP 2.56, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: LOUJUHXSEIKQEB-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 569.72, ALogP 3.59, HBA 7, HBD 6, PSA 147.99, QED 0.18
Compound (SMILES): COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2cnc2ccccc12
InChIKey: BRIPMUSPCAFCFX-XTQSDGFTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.42, ALogP 3.55, HBA 5, HBD 0, PSA 46.95, QED 0.41
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2C)n1
InChIKey: LUUGDIGSLQFMKF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by HTRF assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 503.56, ALogP 6.73, HBA 7, HBD 2, PSA 98.26, QED 0.24