lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
InChIKey: NKYMVQPXXTZHSF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at P2X4R (unknown origin) expressed in 1321N1 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 355.19, ALogP 3.98, HBA 3, HBD 1, PSA 54.6, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: SPA  with rat PDE10A
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO CCR3/2 chimeric cells by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: EC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused wild-type IDH1 using sodium (D)-isocitrate as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A4 using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 by Cerep protocol based assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human 5HT1D by Cerep protocol based assay
Measurement: Ki = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C by Cerep protocol based assay
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 by Cerep protocol based assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Displacement of [3H]DAMGO from calf thalamus membrane MOP by competitive binding assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: SPA  with mouse PDE10A
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human THP1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 4058 nM (pChEMBL 5.389999866485596)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of recombinant human N-terminal GST-fused wild-type IDH2 using sodium (D)-isocitrate as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12
InChIKey: GDRLBCZDGQFDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of radioligand from human 5HT4R by Cerep protocol based assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 555.44, ALogP 6.25, HBA 4, HBD 0, PSA 38.25, QED 0.2
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inverse agonist activity at human recombinant 5HT4R expressed in HEK293T cells assessed as Gs activation
Measurement: EC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inverse agonist activity at human recombinant 5HT4R expressed in HEK293T cells assessed as Gs activation
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inverse agonist activity at human recombinant 5HT4R expressed in HEK293T cells assessed as Gs activation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69593 from mouse brain membrane KOP by competitive binding assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: hPDE1B1 PDE scan
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis incubated for 60 mins at 37 degC
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of recombinant human N-terminal GST-fused glucokinase expressed in Escherichia coli using glucose-6-phosphatedehydrogenase as substrate by spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ncccc23)CC1
InChIKey: BIAZRDQNRJRCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of radioligand from human 5HT4R by Cerep protocol based assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 461.35, ALogP 4.89, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CCCN1CCC(COc2nc3c(I)cccc3c3ccccc23)CC1
InChIKey: UWMNAFXETUEZJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of radioligand from human 5HT4R by Cerep protocol based assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 460.36, ALogP 5.49, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-NFGXINMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOP (unknown origin) by two-site binding model
Measurement: Ki = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 639.8, ALogP -0.55, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIKey: JBSNALXXNTWUEC-SFQUDFHCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha2A adrenergic receptor (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.67, ALogP 6.29, HBA 5, HBD 3, PSA 113.32, QED 0.22
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: hPDE2A PDE scan
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CK-8beta-induced calcium flux by FLIPR
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) assessed as increase in beta-arrestin 2 recruitment
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ncccc23)CC1
InChIKey: JBPBJYKHTQKMKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of radioligand from human 5HT4R by Cerep protocol based assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 353.44, ALogP 4.42, HBA 4, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1
InChIKey: MREMSPSMZSVSJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inverse agonist activity at human recombinant 5HT4R expressed in HEK293T cells assessed as Gs activation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.45, ALogP 4.28, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
InChIKey: OLINRUQQUFMPJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B by Cerep protocol based assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 364.49, ALogP 4.9, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCN1CCC(COc2nc3c(Cl)cccc3c3ccccc23)CC1
InChIKey: GGQFEMQQQLOYIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.91, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.55
Compound (SMILES): CCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1
InChIKey: KMWRABRPTOODHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.45, ALogP 5.03, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: ICSJJGLAKDSPMF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in HEK293 cells after 90 mins by TopCount analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.37, ALogP 3.94, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: hPDE3A PDE scan
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced calcium flux by FLIPR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay
Measurement: EC50 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: hPDE4D3 PDE scan
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: hPDE5A3 PDE scan
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: hPDE6AB PDE scan
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: hPDE7A1 PDE scan
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: hPDE8A1 PDE scan
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: hPDE9A PDE scan
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using DL-isocitrste as substrate assessed as DL-isocitrate conversion to 2OG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: hPDE10A2 PDE scan
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: hPDE11A4 PDE scan
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant by NMR analysis
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
InChIKey: BPLVDYJDAVYLRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A2 (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.43, ALogP 2.13, HBA 7, HBD 0, PSA 64.78, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant by NMR analysis
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant by non-denaturing mass spectroscopic analysis
Measurement: Kd = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47