lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)c2)CC1
InChIKey: KQOOJNMWANBQHC-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)c2ccc(F)c(F)c2)cn1
InChIKey: SBROXSSKLGFKBB-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.38, ALogP 3.72, HBA 4, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QEEHGEQTHZWMBR-XZOQPEGZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.57, ALogP 2.73, HBA 8, HBD 4, PSA 121.54, QED 0.37
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-OKEQGEBHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human recombinant N-terminal 6X His-tagged CDK7/CCNH/N-terminal 6X His-tagged MNAT1 expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2D expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc1)C2
InChIKey: YXYBHRORJSDZTQ-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.55, ALogP 3.49, HBA 7, HBD 1, PSA 58.45, QED 0.68
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK9/N-terminal GST-tagged and C-terminal 8X His-tagged Cyclin T1 expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: GDQSIPBQQXPVHF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 (unknown origin) expressed in human Jurkat cells co-expressing luciferase reporter under the control of NFAT promoter interaction with PD-L1 (unknown origin) expressed in CHO cells co-expressing TCR assessed as increase in luciferase activity preincubated with CHO cells for 0.5 hrs followed by Jurkat cell addition and measured after 5 hrs by Bio-glo reagent based assay
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 447.58, ALogP 5.28, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GRIN1,GRIN2A in cRNA using Xenopus oocytes recordings (dimeric GRIN1, GRIN2A) ( Fully blocks glutamate/glycine-evoked currents in oocytes.)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA1/2A/2B (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat GRIN1,GRIN2A,GRIN2B in cRNA using Xenopus oocytes recordings (trimeric GRIN1, GRIN2A, GRIN2B) ( Reduced glutamate/glycine-evoked currents in oocytes. (53% maximal block); two-electrode voltage clamp)
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA1/2A/2C (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GRIN1,GRIN2A,GRIN2C in cRNA using Xenopus oocytes recordings (trimeric GRIN1, GRIN2A, GRIN2C) ( Reduced glutamate/glycine-evoked currents in oocytes. (83% maximal block); two-electrode voltage clamp)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA1/2A/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GRIN1,GRIN2A,GRIN2D in cRNA using Xenopus oocytes recordings (trimeric GRIN1, GRIN2A, GRIN2D) ( Reduced glutamate/glycine-evoked currents in oocytes. (48% maximal block); two-electrode voltage clamp)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Binding affinity to rat GRIN1,GRIN2A in hippocampal neuron membranes using Displacement of the GRIN1/GRIN2A interface binding radioligand [3H]-1 in hippocampal neuron membranes ( Displacement occurs in a concentration dependent manner.)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[C@@]12CC/C(=C/CO)C[C@H]1CCc1ccccc12
InChIKey: HMLMODSANHDPOK-ZMRGCFQXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.36, ALogP 3.61, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CN=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: ZDCQRLXRWZFKAJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 0.1, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[C@@]12CC/C(=C/CO)C[C@H]1CCc1ccccc12
InChIKey: HMLMODSANHDPOK-ZMRGCFQXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.36, ALogP 3.61, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)c2)CC1
InChIKey: KQOOJNMWANBQHC-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): C=CC(=O)N1CCc2c(ncnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: BMUSKHUHESQMIP-GFCCVEGCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant N-terminal 6X His-tagged CDK7/CCNH/N-terminal 6X His-tagged MNAT1 expressed in HEP Sf9 cells using ATP as substrate measured after 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 415.89, ALogP 1.69, HBA 8, HBD 1, PSA 96.37, QED 0.74
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc1)C2
InChIKey: YXYBHRORJSDZTQ-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.55, ALogP 3.49, HBA 7, HBD 1, PSA 58.45, QED 0.68
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA1/2A/2B (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GRIN1,GRIN2A,GRIN2B in cRNA using Xenopus oocytes recordings (trimeric GRIN1, GRIN2A, GRIN2B) ( Reduced glutamate/glycine-evoked currents in oocytes. (53% maximal block); two-electrode voltage clamp)
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA1/2A/2C (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of rat GRIN1,GRIN2A,GRIN2C in cRNA using Xenopus oocytes recordings (trimeric GRIN1, GRIN2A, GRIN2C) ( Reduced glutamate/glycine-evoked currents in oocytes. (83% maximal block); two-electrode voltage clamp)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCC(F)(F)c1cc(Cl)ccn1
InChIKey: YPXUKPNZQTWCRR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA1/2A/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of rat GRIN1,GRIN2A,GRIN2D in cRNA using Xenopus oocytes recordings (trimeric GRIN1, GRIN2A, GRIN2D) ( Reduced glutamate/glycine-evoked currents in oocytes. (48% maximal block); two-electrode voltage clamp)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.82, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.63
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: GSCDTESDRRHQQZ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.9, ALogP 4.94, HBA 3, HBD 3, PSA 60.94, QED 0.41
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)NO)cc1
InChIKey: MQVOJLKWZKRKMX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.54, ALogP 5.38, HBA 6, HBD 3, PSA 92.71, QED 0.23
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: RIHAUZKEFBPHOX-TYCQWZJGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: FJTSRDJNSPTGCT-KRWDZBQOSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 in live HEK293T cells expressing CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET assay
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N(C)c1ccc(C(=O)OCC)cc1
InChIKey: MLFRIJISEKQMJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P43354
Assay: Activation of Nurr1-RXRalpha (unknown origin) heterodimer transfected in HEK293 cells co-transfected with pcDNA3 incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.48, ALogP 5.13, HBA 5, HBD 0, PSA 55.32, QED 0.42
Compound (SMILES): Cc1nnc2ccc(-c3nc4cnc(-c5cnn(C)c5)cn4c3Nc3ccccc3F)cn12
InChIKey: VTMKYCJUVQPEKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated acetylated histone H4 peptide as substrate by AlphaScreen assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.46, ALogP 4.03, HBA 9, HBD 1, PSA 90.23, QED 0.45
Compound (SMILES): CCCC[C@@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC)C(=O)Nc1ccccc1N
InChIKey: ZDJBRANSDKNNSC-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.69, ALogP 6.51, HBA 6, HBD 3, PSA 98.5, QED 0.17
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: UGUPTMFWMIAJNZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 543.68, ALogP 1.45, HBA 10, HBD 1, PSA 116.66, QED 0.4
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VUWBYSCOTXNOCA-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 437.54, ALogP 1.55, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@@H]4O)ccc3OC)c12
InChIKey: GOSKAGBBCZLSSL-FJIJXJHWSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.66, ALogP 3.04, HBA 10, HBD 5, PSA 139.71, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIKey: BJONTHMSQWQIGM-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): CNc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KKWGTTMGDYWREK-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 409.53, ALogP 2.24, HBA 6, HBD 4, PSA 89.52, QED 0.53
Compound (SMILES): CCc1ccccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: AODORLGVODFZGO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 40370 nM (pChEMBL 4.389999866485596)
Descriptors: MW 336.44, ALogP 3.11, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCCC(=O)NO
InChIKey: XZKJIBKTJGXCPY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 521.36, ALogP 4.85, HBA 8, HBD 2, PSA 112.28, QED 0.21
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-SSYAZFEXSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): Oc1cc(NCCCCCN2CCOCC2)ccc1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIKey: XFQSUQKGMQJFSR-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.42, ALogP 5.67, HBA 5, HBD 2, PSA 53.96, QED 0.27
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: LSPJVQQQNHTKBE-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 609.77, ALogP 4.54, HBA 10, HBD 2, PSA 123.6, QED 0.39
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1cc(F)cc(F)c1
InChIKey: IJCWVIHHPXGISQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc2[nH]nc(-c3cccc(S(=O)(=O)N(C)C)c3)c2c1
InChIKey: HKVYLIVZRUYPKC-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.47, ALogP 1.77, HBA 5, HBD 3, PSA 121.18, QED 0.62
Compound (SMILES): O=C(Nc1cc(Cl)c(O)cc1O)c1cc2cc(Br)ccc2c(Br)c1O
InChIKey: VUZFNUNIZQBDFR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO (unknown origin) using ssDNA as substrate incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 487.53, ALogP 5.39, HBA 4, HBD 4, PSA 89.79, QED 0.29
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4cccnc4)n[nH]c3c2)c1Cl
InChIKey: HORDUCKOTVFQGY-VMPITWQZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.3, ALogP 6.12, HBA 4, HBD 1, PSA 60.03, QED 0.42
Compound (SMILES): CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CC[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
InChIKey: OKCOLQKYUABEJR-GFYARHHKSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of recombinant full length 6xHis-tagged EIF4A1 (unknown origin) by FP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.76, ALogP 5.1, HBA 8, HBD 1, PSA 94.75, QED 0.41
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: NTHMIVCJXNTGGK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1
InChIKey: MJTXSWJNGVIRSG-BJMVGYQFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 468.56, ALogP 4.46, HBA 5, HBD 2, PSA 79.48, QED 0.44
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: SGMKINLLZGLIIU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 4.02, HBA 6, HBD 3, PSA 92.71, QED 0.24
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccccc2)c2ccccc21.[Br-]
InChIKey: RGARIBCCOPIGIG-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 205.75 nM (pChEMBL 6.690000057220459)
Descriptors: MW 597.58, ALogP 7.45, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(N4CCC[C@@H]4c4cc(F)ccc4F)c[nH]c3=O)cc2)CC1
InChIKey: SRXTUTAFONQBBM-AREMUKBSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 507.59, ALogP 3.99, HBA 5, HBD 2, PSA 71.68, QED 0.53
Compound (SMILES): COc1cc2sc(C(=O)NC(C)(C)CC(=O)O)c(F)c2cc1OC
InChIKey: UZHWBJCXVPRCHS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.39, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCc4ccc(OCCCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)cc4)cccc3C2=O)C(=O)N1
InChIKey: IVCHFCYQSZEIRW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 762.89, ALogP 5.18, HBA 9, HBD 3, PSA 167.11, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(=O)O)nn2Cc2ccccn2)cc1
InChIKey: HDQIOCAFZOGTFA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 412.45, ALogP 4.25, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)Nc1ccccc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: MPIDNXQJVKTOMW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.35, ALogP 5.64, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)OC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: UMCKIFALPPHFCR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.46, ALogP 3.45, HBA 8, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: DRWPBOYTCIYPKO-LYMUKJITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 639.58, ALogP 6.83, HBA 6, HBD 3, PSA 113.69, QED 0.19
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2ccccc12
InChIKey: XMMAAAKXMPJCAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 366.36, ALogP 5.75, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)C1CC1
InChIKey: RBUSYJTUPLNMLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 825.99, ALogP 6.71, HBA 12, HBD 3, PSA 198.88, QED 0.06
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Oc3ccc(C(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)cc2)cc1Cl
InChIKey: XZILYIBKWJCAQQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 737.28, ALogP 8.02, HBA 6, HBD 3, PSA 147.9, QED 0.14
Compound (SMILES): C#Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: RDQKXUBANGONJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.56, ALogP 3.65, HBA 9, HBD 2, PSA 121.69, QED 0.35
Compound (SMILES): COc1ccc(-c2csc(N/N=C/c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)cc3)n2)cc1
InChIKey: CUZQUHGHLWLSIQ-YQYZPIAVSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 53060 nM (pChEMBL 4.28000020980835)
Descriptors: MW 510.62, ALogP 4.55, HBA 9, HBD 2, PSA 104.12, QED 0.2
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4ccccc4)ccc23)cc1)N1CCNCC1
InChIKey: AMSJUSTYTGDSHW-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.51, ALogP 4.45, HBA 3, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1
InChIKey: OYDQHBLGDOGGRZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 499.49, ALogP 3.36, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): CNc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: ICGLJCPEMYKZKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 392.46, ALogP 4.05, HBA 7, HBD 3, PSA 96.37, QED 0.58
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccccc1
InChIKey: NSWYECFCFLDYDC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 3.52, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: QIVKDADTGPXCHR-RGVLZGJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 643.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.45, ALogP 1, HBA 8, HBD 2, PSA 141.56, QED 0.46
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)c1
InChIKey: YBDDYMHJPULTJL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: NBNMIVQBXWMLGY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 371.37, ALogP 4.54, HBA 5, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CC(CN1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)C[C@H]3C=C(C)C[C@@H]4C3)CC1)C2
InChIKey: XRNNPQNFSVBARD-RBJSKKJNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 601.24, ALogP 6.74, HBA 6, HBD 1, PSA 49.86, QED 0.22
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(F)c4c2CN(C(N)=O)CC4)CCC3)n1
InChIKey: JJJSKOYWGBEFCQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.45, ALogP 3.44, HBA 4, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CC(C)(O)c1cc(-c2nnco2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: QQXZPUDUOCLRMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 431.45, ALogP 4.06, HBA 9, HBD 2, PSA 123.26, QED 0.46
Compound (SMILES): COc1cc(CNCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: NICFMWRZPWQTTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.43, ALogP 3.12, HBA 5, HBD 2, PSA 86.47, QED 0.68
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CC4)cc13)CC(N1CCC1)CC2)c1cccc(C(F)F)c1F
InChIKey: WZQDGBFLABOBFF-LDCVWXEPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 482.55, ALogP 5.54, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc3sc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)cc3c2)cc1Cl
InChIKey: SIMMGIMLROTJSL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 793.37, ALogP 8.82, HBA 7, HBD 4, PSA 158.9, QED 0.09
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12
InChIKey: LKEWGGKSZFKNQD-NDXORKPFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 690.6, ALogP 4.01, HBA 6, HBD 4, PSA 138.62, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)nc(C1CN(c3ccc4ccccc4n3)C1)n2-c1ccccc1
InChIKey: NLDQTSDUKSUWCY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 390.49, ALogP 5.49, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): CC1(C)C(/C=C/c2ccc(O)c(C(=O)O)c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: GGQNPASTZPQPAK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat LCHAO using 2-hydroxyoctanoate as substrate incubated for 30 mins by Amplex Red reagent based fluorometric analysis
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 430.48, ALogP 4.81, HBA 3, HBD 3, PSA 97.84, QED 0.49
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)n1
InChIKey: ANLMRSYSOAYVHK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 288.33, ALogP 2.07, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CC1=CC(=O)N(Nc2cc(N3CC(F)(F)C3)c(C(F)(F)F)cn2)C1=O
InChIKey: RLTOQEPDSPSEPO-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.26, ALogP 2.2, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(F)c(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: HXEQXPFULRJAQY-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 614.68, ALogP 7.77, HBA 8, HBD 2, PSA 103.19, QED 0.16
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)c(F)c1)OCc1cccnc1
InChIKey: VYBDDJOGRRWXED-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 466.49, ALogP 4.64, HBA 5, HBD 2, PSA 83.56, QED 0.53