lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1cccc(C#N)c1
InChIKey: MPFTXOBQQQNMQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.25, HBA 4, HBD 1, PSA 74.47, QED 0.61
Compound (SMILES): COc1ccc(Cn2c3ccc(F)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: VYHGUEMWWOBVQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1cccc(Cn2c3ccc(F)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: INYCBLHIYNMUMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.38, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1ccc([N+](=O)[O-])cc1
InChIKey: XJJLKQCURPTAPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc([N+](=O)[O-])c1
InChIKey: YQXZOFSJWZPMJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.36, ALogP 3.15, HBA 6, HBD 1, PSA 103.05, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1ccc(C#N)cc1
InChIKey: XDUQZNNLJAJYJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.11, HBA 5, HBD 1, PSA 83.7, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc(C#N)c1
InChIKey: KJDFVVUZTRUIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.11, HBA 5, HBD 1, PSA 83.7, QED 0.62
Compound (SMILES): COc1ccc(Cn2c3ccc(OC)cc3c3c(C)n[nH]c(=O)c32)cc1
InChIKey: JMZDXQIZYZGFQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.25, HBA 5, HBD 1, PSA 69.14, QED 0.61
Compound (SMILES): COc1cccc(Cn2c3ccc(OC)cc3c3c(C)n[nH]c(=O)c32)c1
InChIKey: ALULFEWVPHCLLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 using myelin basic protein substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.25, HBA 5, HBD 1, PSA 69.14, QED 0.61
Compound (SMILES): N#Cc1c(N)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: HYGICHQQWFJQBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 408.51, ALogP 4.15, HBA 6, HBD 2, PSA 101.76, QED 0.66
Compound (SMILES): N#Cc1c(N)nc(NCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: XDYVKYBTRLGBBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.56, ALogP 4.79, HBA 6, HBD 2, PSA 101.76, QED 0.55
Compound (SMILES): N#Cc1c(N)nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: RPCOLXBXNDZKDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.59, ALogP 5.18, HBA 6, HBD 2, PSA 101.76, QED 0.46
Compound (SMILES): N#Cc1c(N)nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIKey: DVFDTYFATLFXHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.62, ALogP 5.57, HBA 6, HBD 2, PSA 101.76, QED 0.4
Compound (SMILES): N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: CUQAAIMMMVTGCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.41, ALogP 2.48, HBA 6, HBD 2, PSA 101.76, QED 0.89
Compound (SMILES): N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: PNZGBLIDSQOOGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.47, ALogP 3.12, HBA 6, HBD 2, PSA 101.76, QED 0.82
Compound (SMILES): N#Cc1cc(C#N)c(NCCCC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: LQXBMNZBJKBXIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.49, ALogP 3.51, HBA 6, HBD 2, PSA 101.76, QED 0.72
Compound (SMILES): N#Cc1cc(C#N)c(NCCCCC2CCN(Cc3ccccc3)CC2)nc1N
InChIKey: LZUQODKACLHUIP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.52, ALogP 3.9, HBA 6, HBD 2, PSA 101.76, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: UBEZABQQAQIAHU-CXAGYDPISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.32, ALogP 2.85, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQYRDNFYQHYIPA-FZKQIMNGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.35, ALogP 2.76, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIKey: UCTXPISEYKNHPX-PIGZYNQJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition MMP-2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 518.38, ALogP 2.08, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): O=C(N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-TVQRCGJNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccs1
InChIKey: KSMJBRDXKNNSIK-NOZJJQNGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition MMP-9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by substrate addition measured for 30 mins by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.35, ALogP 2.12, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: UAGQDLDHLLZEMM-VNGHWMNVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.32, ALogP 2.05, HBA 6, HBD 3, PSA 128.95, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CEAWBTVLSNHIPG-DLBZAZTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.32, ALogP 2.85, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCCCCCO[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1C(=O)NO
InChIKey: OCDYYBBAQUGRML-JKSUJKDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.92, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): COC(=O)c1cc2c3ccccc3[nH]c2c2[nH]ccc12
InChIKey: LOUXAZYBZOGYCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim1 using RSRHSSYPAGT as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 264.28, ALogP 3.59, HBA 2, HBD 2, PSA 57.88, QED 0.52
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc21
InChIKey: UVOREYMEAFPJPX-FUPPJEDESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.58, ALogP 3.77, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc21
InChIKey: OQUWTJLQOZIRFA-VQTJNVASSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.55, ALogP 3.01, HBA 9, HBD 3, PSA 112.22, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC[C@H](O)CO)nc21
InChIKey: RURHVWQWTJYUPS-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.54, ALogP 3.24, HBA 9, HBD 4, PSA 121.01, QED 0.29
Compound (SMILES): CC(C)[C@H](N)C(=O)OC[C@H](O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.Cl
InChIKey: LOZXOYCNAOBVRG-QRIJJCFISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 532.65, ALogP 3.38, HBA 11, HBD 4, PSA 153.1, QED 0.2
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3nc(N4CCC(N(C)C)CC4)ccc3[nH]2)ccc1C#N
InChIKey: QRFNPZUNAUBFQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 482.59, ALogP 3.61, HBA 8, HBD 1, PSA 106.73, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1
InChIKey: HZMPMQTVDNMJCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 3.78, HBA 6, HBD 1, PSA 78.01, QED 0.49
Compound (SMILES): CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1
InChIKey: POJGZHZSQVZDGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.58, ALogP 4.93, HBA 6, HBD 1, PSA 78.01, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: VSHURSPEQITHNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 477.57, ALogP 4.33, HBA 7, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1
InChIKey: AZXYPCBAGCXZPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 1, PSA 101.8, QED 0.35
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1
InChIKey: OLDOBNFANQGUNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): O=c1ncn(Cc2ccccc2)c2nc(N3CCOCC3)sc12
InChIKey: OMCAJEKCFXIKMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.4, ALogP 1.74, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: WNDQVPXIYCYJJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.42, ALogP 2.05, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): CC(c1ccccc1)n1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: GHFWZRSCUXYMRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.42, ALogP 2.3, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=c1ncn(CCc2ccccc2)c2nc(N3CCOCC3)sc12
InChIKey: MHHMSRXSBYTHDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 1.93, HBA 7, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=c1ncn(Cc2ccccc2Cl)c2nc(N3CCOCC3)sc12
InChIKey: UVMCCRMQKJPSRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 > 790 nM (pChEMBL 6.1020002365112305)
Descriptors: MW 362.84, ALogP 2.39, HBA 7, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=c1ncn(Cc2ccsc2Cl)c2nc(N3CCOCC3)sc12
InChIKey: AJFNMVDOTHBCMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.87, ALogP 2.45, HBA 8, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): O=c1ncn(Cc2cccc(Cl)c2)c2nc(N3CCOCC3)sc12
InChIKey: QUUHPRPSVOBJKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 362.84, ALogP 2.39, HBA 7, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): O=c1ncn(Cc2cccc(Cl)c2Cl)c2nc(N3CCOCC3)sc12
InChIKey: VENFEBYOSUGVRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.29, ALogP 3.04, HBA 7, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1c(Cn2cnc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: IJMCSDQIRYISRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1cnc(=O)c2sc(N3CCOCC3)nc21
InChIKey: PNKWFEHWYHETBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.87, ALogP 2.7, HBA 7, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(C)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VGTBFMMMRGCJCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.9, ALogP 3.01, HBA 7, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: KOXJQSYGFJCMKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.48, ALogP 3.63, HBA 7, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): Cc1c(Cn2c(C3CC3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: PXKXPHKDCJBQCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.49, ALogP 3.94, HBA 7, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1c(Cn2c(-c3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: BDCNAXLMFQLTFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.52, ALogP 4.73, HBA 7, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): Cc1c(Cn2c(Cc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: CBZBHZDGJXCOPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.55, ALogP 4.66, HBA 7, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): Cc1c(Cn2c(CO)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: QQGAYHWIOXRGNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.45, ALogP 2.56, HBA 8, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): Cc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: KHOQQKGARVDVPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.46, ALogP 2.52, HBA 8, HBD 1, PSA 86.27, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: VCAGBYZINBCVJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.9, ALogP 2.19, HBA 8, HBD 1, PSA 80.48, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(=O)[nH]c(=O)c2sc(N3CCOCC3)nc21
InChIKey: ATTUEJOKFCMKDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.87, ALogP 1.99, HBA 7, HBD 1, PSA 80.22, QED 0.74
Compound (SMILES): COc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: NIOGVABEDZLBHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.9, ALogP 2.71, HBA 8, HBD 0, PSA 69.48, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(S)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: MLIPKFCLXMDABS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.94, ALogP 2.99, HBA 8, HBD 1, PSA 60.25, QED 0.53
Compound (SMILES): CSc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIKey: RGUKHUUKCRHKOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.96, ALogP 3.42, HBA 8, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(SCC(=O)O)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: BAFZKCJTJOBLQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.97, ALogP 2.88, HBA 9, HBD 1, PSA 97.55, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1Cn1c(N)nc(=O)c2sc(N3CCOCC3)nc21
InChIKey: CKHPFLCGVWVXKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma by continuous TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.88, ALogP 2.28, HBA 8, HBD 1, PSA 86.27, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JRNGHBUUFQDBPT-LAQRGFTBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Tight binding inhibition of human matriptase2 expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 646.78, ALogP -1.93, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FQROGHZFOUYCQG-OBJOEFQTSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Matriptase Inhibition: Enzymatic assays and Ki determination were performed at room temperature in an assay buffer containing 50 mM Tris-HCl, 150 mM NaCl and 500 μg/mL BSA at pH 7.4. To determine which method to use for the evaluation of inhibition, 0.25 nM protease was added to a reaction buffer containing 0 nM, 2.5 nM or 1 mM of inhibitors and 200 μM of a fluorogenic substrate (Boc-Gln-Ala-Arg-AMC). Proteolytic activity was monitored by measuring the release of fluorescence (excitation; 360 nm, emission; 441 nm) in a FLX800 TBE microplate reader (Bio-Tek Instruments, Winooski, Vt., USA).
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 490.59, ALogP -0.68, HBA 8, HBD 7, PSA 219.17, QED 0.08
Compound (SMILES): C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-LLVKDONJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as extracellular acidification measured after 4 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as extracellular acidification measured after 4 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(C#N)n2)c1
InChIKey: BKFUPPQEMJGYAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 229.24, ALogP 2.22, HBA 3, HBD 0, PSA 60.47, QED 0.65
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(CO)n2)c1
InChIKey: IMARDXBCTPJHPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 234.26, ALogP 1.85, HBA 3, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): COc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: SPSDUBTYNMELGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 234.26, ALogP 2.36, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): CC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: GSBDMXMGXBSJIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 246.27, ALogP 2.56, HBA 3, HBD 0, PSA 53.75, QED 0.57
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(F)n2)c1
InChIKey: HSNCZSOZYYJFJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 222.22, ALogP 2.49, HBA 2, HBD 0, PSA 36.68, QED 0.51
Compound (SMILES): CCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: MTBVFNCLKSREOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 232.29, ALogP 2.92, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): CCCCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: AFBPMPLJMLNEHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 260.34, ALogP 3.7, HBA 2, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): COc1cc(C#N)cc(C#Cc2cccc(C)n2)c1
InChIKey: LVHUZRZGIPPLFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 248.28, ALogP 2.67, HBA 3, HBD 0, PSA 45.91, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2cccc(C#N)n2)c1
InChIKey: DUKGFMFYZDDUHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 247.23, ALogP 2.36, HBA 3, HBD 0, PSA 60.47, QED 0.67
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2cccc(CO)n2)c1
InChIKey: HLZCPHUETPPBIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 252.25, ALogP 1.98, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): COc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: ZWPRHYQYMBGZFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.25, ALogP 2.5, HBA 3, HBD 0, PSA 45.91, QED 0.73
Compound (SMILES): CC(=O)c1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: RCPZMEJYUMYIEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 264.26, ALogP 2.69, HBA 3, HBD 0, PSA 53.75, QED 0.59
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2cccc(F)n2)c1
InChIKey: CQTXFPRATVIFMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 240.21, ALogP 2.63, HBA 2, HBD 0, PSA 36.68, QED 0.52
Compound (SMILES): N#Cc1cncc(C#Cc2cccc(C#N)n2)c1
InChIKey: UVEUCGSHWPPLCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.23, ALogP 1.62, HBA 4, HBD 0, PSA 73.36, QED 0.64
Compound (SMILES): COc1cccc(C#Cc2cncc(C#N)c2)n1
InChIKey: KAPLCNUZQYUZNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 235.25, ALogP 1.76, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): Cn1c(C(=O)O)cc2cc(O)c(O)cc21
InChIKey: LKKBPYKGIFSFTQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 207.19, ALogP 1.29, HBA 4, HBD 3, PSA 82.69, QED 0.62
Compound (SMILES): CCn1c(C(=O)O)cc2cc(O)c(O)cc21
InChIKey: UEDKWJDOUGYJQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 221.21, ALogP 1.77, HBA 4, HBD 3, PSA 82.69, QED 0.67
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cccc(Cl)c1
InChIKey: KRXIDEWTHYLAES-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 303.7, ALogP 3.6, HBA 3, HBD 4, PSA 93.55, QED 0.54
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1ccsc1
InChIKey: BXECWMMWBPCAOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 275.29, ALogP 3.01, HBA 4, HBD 4, PSA 93.55, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2c(C(=O)O)[nH]c3cc(O)c(O)cc23)c1
InChIKey: OZUWFBGVKCANNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 313.27, ALogP 2.64, HBA 4, HBD 5, PSA 130.85, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2c(C(=O)O)[nH]c3cc(O)c(O)cc23)cc1
InChIKey: PAASXQYAKXYCKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 313.27, ALogP 2.64, HBA 4, HBD 5, PSA 130.85, QED 0.47
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cc(Cl)cc(Cl)c1
InChIKey: XAOPRVDPOFFIAN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.15, ALogP 4.25, HBA 3, HBD 4, PSA 93.55, QED 0.53
Compound (SMILES): Cc1c(C(=O)O)sc2cc(O)c(O)cc12
InChIKey: VLRACFLLFIANHE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 224.24, ALogP 2.32, HBA 4, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): Cc1c(C(=O)O)sc2cc(Br)c(O)c(Br)c12
InChIKey: UFLZBPZSKYZRRI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.03, ALogP 4.14, HBA 3, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): CCOc1nc(NCCc2ccccc2)cc(N)c1C#N
InChIKey: ZCRBGKLRDJDKNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 2.59, HBA 5, HBD 2, PSA 83.96, QED 0.85
Compound (SMILES): CCOc1nc(Nc2ccccc2)cc(N)c1C#N
InChIKey: SDLRWVPQOBBMSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 254.29, ALogP 2.68, HBA 5, HBD 2, PSA 83.96, QED 0.88
Compound (SMILES): CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: JUNWGTQNFTURHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.32, ALogP 1.78, HBA 6, HBD 3, PSA 127.05, QED 0.77
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: OYNJUFHNXILXDR-NFIDOXACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.41, ALogP 1.18, HBA 7, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): CCNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: ZLBANYBSLCWBMC-MFVLPEOLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.43, ALogP 1.57, HBA 7, HBD 3, PSA 96.09, QED 0.6
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccccc3)nc21
InChIKey: VWOHRLFZGZDIDJ-CQRLQNNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 471.95, ALogP 3.4, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccc(F)c(F)c3)nc21
InChIKey: XKRDCKIVPOWNFM-QSJAHPCTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 507.93, ALogP 3.68, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIKey: KTZBSMNIDRHAES-OYOASDFGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of recombinant human KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by Dixon plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.58, ALogP 3.39, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: CYVGMEDOAWDGPP-OYOASDFGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of recombinant human KLK7 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by Dixon plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.51, ALogP 2.92, HBA 6, HBD 2, PSA 99.03, QED 0.49
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCC3)[nH]n2)cc1
InChIKey: BGJJEMSVLGIVLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)CCCCN2CCCCC2)[nH]n1
InChIKey: YJOREKPBKODAPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.47, ALogP 3.68, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: POWHTVORLJYXLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.43, ALogP 3.81, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: MIQNWMJNRQADMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.34, ALogP 4.43, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCOCC3)[nH]n2)cc1
InChIKey: RPLWNHKGFXWLSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 receptor in SH-SY5Y cells assessed as inhibition of epibatidine-induced membrane potential measured every 1 sec for 1 min followed by every 3 secs for 3 mins by FLIPR assay
Measurement: IC50 = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.71