lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from human DAT after 90 mins by scintillation counting method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unknown origin) expressed in tTA-dependent luciferase reporter/TEV-fused beta-arrestin2 expressing HTLA cells assessed as induction of beta-arrestin2 recruitment after 22 hrs by Tango assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of PHF8 (unknown origin) using biotinylated H3K9me1 peptide and alpha-ketoglutarate as substrate measured after 20 mins by LANCE TR-FRET assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from human NET expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: HZUVTGUCSFHZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at tTA containing TCS cleavage site-fused 5-HT7 receptor (unknown origin) expressed in tTA-dependent luciferase reporter/TEV-fused beta-arrestin2 expressing HTLA cells assessed as induction of beta-arrestin2 recruitment after 22 hrs by Tango assay
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 228.29, ALogP 2.34, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full-length KDM4C (unknown origin) expressed in human KYSE-150 cells assessed as increase in H3K36me3 level after 24 hrs by Western blot analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIKey: FWKHYTJUMWATOO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse sPLA2-10
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.35, ALogP 3.6, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 6 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged human TET1 catalytic domain (E1418 to V2136 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
InChIKey: VCKBRXFQRMSHFD-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHOK1 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.6, ALogP 3.35, HBA 8, HBD 2, PSA 115.49, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in mammalian cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: IUJZGQBCUQCFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.83, ALogP 2.23, HBA 4, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: ZGGZDKFGLFWZKA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.2, ALogP 3.85, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3CC3(F)F)c3cc(N)ccc23)c1
InChIKey: UDJOJYPNQMDKPM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.43, ALogP 4.18, HBA 3, HBD 2, PSA 56.97, QED 0.54
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=C(N[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)C(F)(F)P(=O)(O)O
InChIKey: SMRZMFIWAYMVIJ-MWDZDQFZSA-N
Target: Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43314
Assay: Inhibition of recombinant N-terminal His6-tagged human PPIP5K2 kinase domain incubated for 30 min in presence of 1,5-[PP]2-InsP4 and ADP by luminescence based assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 737.06, ALogP -3.36, HBA 12, HBD 13, PSA 420.43, QED 0.08
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)OC(C)(C)C)cc3)n(C)c2c1
InChIKey: HXZCHUQCEAZUTJ-TZHYSIJRSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 24415 nM (pChEMBL 4.610000133514404)
Descriptors: MW 519.06, ALogP 5.14, HBA 6, HBD 1, PSA 94.47, QED 0.46
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccccn1
InChIKey: SIFJGTZNZMRBLF-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 > 16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 404.32, ALogP 5.63, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): NC(=S)c1ccc(O)c(-c2cccc3[nH]ccc23)c1
InChIKey: YIQXPMISLHABJT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.34, ALogP 3.17, HBA 2, HBD 3, PSA 62.04, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: FPRGYYWYHOYPOK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.29, ALogP 2.63, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): N#Cc1ccc(NC(=O)CC2CCN(C#N)C2)nc1
InChIKey: FTAMBIWLRCPYIX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 255.28, ALogP 1.08, HBA 5, HBD 1, PSA 92.81, QED 0.82
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2cc(CN)cc(C(F)(F)F)n2)c1.O=C(O)C(F)(F)F
InChIKey: WKERMLVDJQPOAV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 353.3, ALogP 2.6, HBA 5, HBD 2, PSA 94.31, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(I)cc2)cc1)NO
InChIKey: JNKXTLUBOJJVDR-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 594.41, ALogP 4.27, HBA 4, HBD 5, PSA 123.32, QED 0.09
Compound (SMILES): COc1ccc(OS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: IFPDRGXHLFUDFT-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): CN1CC(C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)CC1=O
InChIKey: ZTSKLXVSNKQDEN-KIYNQFGBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 434.33, ALogP 2.2, HBA 5, HBD 2, PSA 93.25, QED 0.71
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: BUTYWZAJGFTVCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 702.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.64, ALogP 7.54, HBA 4, HBD 0, PSA 36.28, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: HUPNPVFHASDBGU-NTDCDQSISA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.6, ALogP 5.27, HBA 4, HBD 2, PSA 46.94, QED 0.47
Compound (SMILES): C[C@H]1CN(c2n[nH]c3nc(N[C@H]4CC[C@H](NS(=O)(=O)CCC(F)(F)F)CC4)ncc23)CCO1
InChIKey: RQWCISVRFNZHMJ-IHRRRGAJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.54, ALogP 2.17, HBA 8, HBD 3, PSA 125.13, QED 0.54
Compound (SMILES): c1ccc2c(c1)Oc1nccnc1N1CCN=C21
InChIKey: DMOGPQDQHIFFPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 1.85, HBA 5, HBD 0, PSA 50.61, QED 0.7
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1CCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIKey: MDZPKLDPAIRHGI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.44, ALogP 3.67, HBA 6, HBD 2, PSA 142.21, QED 0.5
Compound (SMILES): O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1cc(Br)c(F)c(Br)c1
InChIKey: MCLGWKNHFLKZRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.17, ALogP 1.54, HBA 8, HBD 4, PSA 144.98, QED 0.14
Compound (SMILES): CCCC#Cc1cnc2c(N)nccn12
InChIKey: GDKKNEQHBYZVFF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 200.24, ALogP 1.46, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): CCN1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1
InChIKey: LXUPTIFZAMWLKQ-KAMYIIQDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human HEK293 cells using TG-mTMP as substrate after 2 hrs by fluorescence based plate reader assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 335.86, ALogP 2.95, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: WJNJBGAMUIRGIV-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.29, ALogP 5.6, HBA 4, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCN(CCN)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NGRWXXFBOCRBTD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.43, ALogP 1.02, HBA 6, HBD 2, PSA 70.31, QED 0.84
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: NBUBHYJTHALYNG-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 532.56, ALogP 4.4, HBA 9, HBD 4, PSA 150.71, QED 0.17
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1
InChIKey: ROFPESNKTUFHTF-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.64, ALogP 3.69, HBA 7, HBD 0, PSA 40.43, QED 0.6
Compound (SMILES): COCCNC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: YBIXAGDJUYUERR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 504.58, ALogP 3.34, HBA 7, HBD 2, PSA 91.85, QED 0.53
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nc2ccccc21
InChIKey: BRWQXLUAUYTPST-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.45, ALogP 6.02, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cc(C(F)(F)F)ccn4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: NHNOHCTXPLDSQH-JSGCOSHPSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.36, ALogP 3.17, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CNCCCCCCN)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: RJYPCYMABNGDLQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.77, ALogP 8.29, HBA 3, HBD 2, PSA 38.05, QED 0.29
Compound (SMILES): COCCn1cc(Nc2cc(NCc3cccc(NC(=O)CC#N)c3)ncn2)cn1
InChIKey: PGFCUURGDGQBFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 406.45, ALogP 2.53, HBA 9, HBD 3, PSA 129.78, QED 0.47
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C(C)CC(=O)NC3CC3)c(C)cc2n1
InChIKey: GVDJGMGKOXKMOU-OEMAIJDKSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.54, ALogP 6.21, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Br)c3)c2cc1OCCCN1CCNCCNCC1
InChIKey: MASKWPHBRIZCPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system after 1 hr in presence of ULight-labeled peptide substrate and ATP by LANCE ultra kinase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 533.45, ALogP 3.55, HBA 8, HBD 3, PSA 83.57, QED 0.38
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(Br)ccc3s1)CCNC2
InChIKey: LCZZERWCGYMFFE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 493.5, ALogP 5.15, HBA 6, HBD 3, PSA 66.05, QED 0.43
Compound (SMILES): COc1ccc(-c2c(Nc3ncnc(O)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: LSUZQFPGPOPSSX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 503.52, ALogP 4.67, HBA 9, HBD 3, PSA 130.32, QED 0.3
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: KZCOGBATRAHHLS-HXUWFJFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain acetylcholinesterase by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.43, ALogP 3.78, HBA 6, HBD 1, PSA 93.94, QED 0.59
Compound (SMILES): COc1ccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)cc1OC
InChIKey: AZEDRBOAFJHFOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): O=C(CF)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: MMINGQDIKWOKRT-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.37, ALogP 2.31, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-NRXISQOPSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(C2CCN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: BODYYJQTMUMJNT-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3188 nM (pChEMBL 5.5)
Descriptors: MW 450.54, ALogP 3.52, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(Cc5cn(C)cn5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: NMBLJOILHIVHIT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 445.53, ALogP 3.19, HBA 7, HBD 3, PSA 109.63, QED 0.45
Compound (SMILES): COC(=O)CN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: YFDONGOZGGRPOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 480.55, ALogP 2.08, HBA 7, HBD 2, PSA 131.69, QED 0.52
Compound (SMILES): Oc1ccc(Cn2cccn2)c2cccnc12
InChIKey: AUHBGCJUWVUHDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): N=C(N)NCCCCCC(=O)O[C@H]1C[C@H](n2cc([125I])c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: XXPWTHNTHNMLDQ-DCVTVVLPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Substrate activity at NET in human BE(2)-C cells assessed as inhibition of drug uptake by measuring MIBG IC50 incubated for 1 hr in presence of nonradioactive MIBG by gamma counting method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 509.3, ALogP -0.62, HBA 8, HBD 5, PSA 172.52, QED 0.1
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)CCSC(N)=N1
InChIKey: CVKJPGNYHYLYIO-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.41, ALogP 3.47, HBA 6, HBD 2, PSA 93.26, QED 0.83
Compound (SMILES): COc1cc(C[C@@H]2NC(=O)[C@H](Cc3cc(OC)c(OC)c(C)c3OC)NC2=O)c(OC)c(C)c1OC
InChIKey: JXLPVHHVIQOOPM-ROUUACIJSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.56, ALogP 2.12, HBA 8, HBD 2, PSA 113.58, QED 0.51
Compound (SMILES): CC1(C)CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3)c2)=C(O)C1
InChIKey: MJZKHPKIUQNCIP-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 429.31, ALogP 5.41, HBA 4, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](C)O)cc21
InChIKey: KTPYOTKTDCLZHR-SFHVURJKSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 429.52, ALogP 3.45, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CC(N3CC[C@H](F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YMLHGAXNMAQZRZ-LBPRGKRZSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.4, ALogP 0.38, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(N(C)C)c1
InChIKey: GCYSTLPJCWJLNO-XIFFEERXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 544.7, ALogP 5.66, HBA 6, HBD 1, PSA 59.39, QED 0.17
Compound (SMILES): CCc1cc2c(N3CCN(C)CC3)nc(C)nc2s1
InChIKey: GLMGSGYUGLOPAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 276.41, ALogP 2.31, HBA 5, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C4COC4)c3c2)n1
InChIKey: AIXZPOZLANQNRS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 4.36, HBA 7, HBD 2, PSA 94.2, QED 0.35
Compound (SMILES): Cc1cc(C)c2c(C)c(C(=O)NCc3ccc4c(c3)CCO4)sc2n1
InChIKey: YVWOOGKWTAHZLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.46, ALogP 4.09, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCNC3CCN(S(C)(=O)=O)CC3)cc2)C1=O
InChIKey: ZAKVTKDEBWQNDT-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 590.79, ALogP 4.81, HBA 7, HBD 2, PSA 117.9, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: RSTOSMBFYGJRSB-FETVEGSLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-D-Tyr6-His5-GnRH from recombinant human GnRH receptor expressed in HEK293 cell membrane measured after 16 to 19 hrs by gamma counting method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1612.72
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(C)(=O)=O)cc1
InChIKey: QJHMURXNIOSRNZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.47, ALogP 2.98, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): CC(C(=O)O)c1ccc(CSc2nc(SCc3ccccc3F)[nH]c(=O)n2)cc1
InChIKey: FUSNWDGTIHGVIO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 431.51, ALogP 4.08, HBA 6, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MTISNBALOIDBIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): O=C(O)c1ccc(COc2ccc(I)cc2)cc1
InChIKey: WTRXQLMREUPNNT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.14, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Fc1ccc(C(CN2CCN(c3cnccn3)CC2)NCc2ccccc2)cc1
InChIKey: HYIBFLUSMGETIK-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.49, ALogP 3.27, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(O)cc2)s1
InChIKey: ZTSMUXSIUXFLQW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 292.36, ALogP 2.95, HBA 5, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(c3c(Cl)cccc3Cl)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: YJHHQVVZAKNGPU-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 587.91, ALogP 7.83, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: CQNWIUPMNQDIPY-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 319.39, ALogP 2.57, HBA 6, HBD 1, PSA 73.34, QED 0.94