lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YSOWRGMLMZQSBX-AVUIYAGVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at human recombinant mGlu4 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): Cc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: ZBBCOPQWFRZNNR-YZKWPGIPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.32, ALogP -0.29, HBA 6, HBD 4, PSA 142.19, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HHUBIRLCPJRLDB-UESLGPDASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.29, ALogP 0.42, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HQTAUDRHEUIJTC-JVIRPSFQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 334.3, ALogP 0.34, HBA 6, HBD 4, PSA 142.19, QED 0.6
Compound (SMILES): Nc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: PZICKINIOPPAGP-UESLGPDASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 299.31, ALogP -1.02, HBA 7, HBD 5, PSA 168.21, QED 0.47
Compound (SMILES): CC(C)c1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: INNYBEXRWKVEPM-VJVNAPCNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 326.38, ALogP 0.52, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2c[nH]nn2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RXZDXHKRDHZRKP-NVPUNQSHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YSOWRGMLMZQSBX-LWEFNAMFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): Cc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: ZBBCOPQWFRZNNR-QIMCWZKGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 298.32, ALogP -0.29, HBA 6, HBD 4, PSA 142.19, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc(C(F)(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HHUBIRLCPJRLDB-CWOZVJDESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 352.29, ALogP 0.42, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc(C(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HQTAUDRHEUIJTC-CUQKDWFASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 334.3, ALogP 0.34, HBA 6, HBD 4, PSA 142.19, QED 0.6
Compound (SMILES): Nc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: PZICKINIOPPAGP-CWOZVJDESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 299.31, ALogP -1.02, HBA 7, HBD 5, PSA 168.21, QED 0.47
Compound (SMILES): CC(C)c1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: INNYBEXRWKVEPM-JIUQRFSRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 326.38, ALogP 0.52, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2c[nH]nn2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RXZDXHKRDHZRKP-JMMKUHNISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): CSc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: QMRCPJWGPKSHGQ-OQLLNIDSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to N-terminal His-tagged recombinant human CDK2 (1 to 298 amino acid residues) expressed in Escherichia coli BL21 assessed as inhibition of interaction with cyclin A3 by measuring 250 uM HHASPRK phosphorylation by ADP-Glo Max assay in presence of 75 uM ATP
Measurement: IC50 = 52120 nM (pChEMBL 4.28000020980835)
Descriptors: MW 288.33, ALogP 3.77, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: OMESVDBNRCNVHD-SWDQWLEJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1817.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)C(Cc1cccs1)NC(=O)CNC(=O)C1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NVXLMOYGLXOHMT-ZYXOGHOBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist activity against B2R in Hartley guinea pig ileum assessed as reduction in electrically-induced response
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1859.19
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC2CCCCC21
InChIKey: PSFLEBIVFDMOMW-IFIDKLSVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1743.03
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1csc(CO)n1)c(=O)n2C
InChIKey: WAJMUAXEJMKCTN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.51, ALogP -0.67, HBA 11, HBD 2, PSA 110.21, QED 0.52
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: XTKKBNBCZVXQHF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 0.63, HBA 10, HBD 1, PSA 102.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCN3CCC[C@H]3C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: YOIDGLSHFQOOPQ-IBGZPJMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.59, ALogP 1.5, HBA 10, HBD 0, PSA 94.08, QED 0.39
Compound (SMILES): CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: KWLBGSBYPMLKSV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.54, ALogP 2.21, HBA 9, HBD 0, PSA 90.84, QED 0.44
Compound (SMILES): CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: HAGSIEOHWJJRAJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 1.62, HBA 9, HBD 0, PSA 96.83, QED 0.46
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](NC(C)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: KWOITPIVEAFNPU-LJQANCHMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.59, ALogP 1.32, HBA 10, HBD 1, PSA 119.94, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: DSWAGYWVBOPCRB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.51, ALogP 0.16, HBA 10, HBD 1, PSA 119.94, QED 0.42
Compound (SMILES): CC#CCn1c(N2CC(=O)N[C@H](CO)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: QQSHPPSZQGKKKZ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.54, ALogP -0.48, HBA 11, HBD 2, PSA 140.17, QED 0.35
Compound (SMILES): CC#CCn1c(NCC(N)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: RZPCHLODCYWHHR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.47, ALogP 0.12, HBA 10, HBD 2, PSA 142.72, QED 0.4
Compound (SMILES): CC#CCn1c(NCCNC(C)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: OVDBWDKZXAHLQC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 0.77, HBA 10, HBD 2, PSA 128.73, QED 0.3
Compound (SMILES): CC#CCn1c(NCCNC(=O)c2ccncc2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIKey: PDABINUKHOPLSW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.58, ALogP 1.46, HBA 11, HBD 2, PSA 141.62, QED 0.22
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C
InChIKey: VRTOOOCTSFPNKK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.5, ALogP 0.32, HBA 10, HBD 1, PSA 102.87, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C
InChIKey: ICGAEPJGOWMJHL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.53, ALogP 0.33, HBA 11, HBD 1, PSA 112.1, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C
InChIKey: MPCZXSZLJFPPNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.51, ALogP 0.93, HBA 9, HBD 1, PSA 89.98, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3c1)c(=O)n2C
InChIKey: QGJYYEJQQULMQW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 1.53, HBA 8, HBD 1, PSA 77.09, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: DBTOZHJCIOAMKU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 0.38, HBA 8, HBD 1, PSA 77.09, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C
InChIKey: GYXICOZOUBFEBB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.47, ALogP 0.25, HBA 9, HBD 1, PSA 100.88, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3C#N)cc1)c(=O)n2C
InChIKey: XWOWMFUROHFPDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.57, ALogP 1.92, HBA 9, HBD 1, PSA 100.88, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C
InChIKey: ZCFQBRPVMCXOFB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.54, ALogP 0.27, HBA 11, HBD 1, PSA 107.8, QED 0.41
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2C
InChIKey: LLSLOKCHFHZSMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 0.56, HBA 10, HBD 1, PSA 94.91, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cncn3)cc1)c(=O)n2C
InChIKey: QTRAUDRYPUKVTJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.51, ALogP -0.04, HBA 11, HBD 1, PSA 107.8, QED 0.42
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccccn1)c(=O)n2C
InChIKey: CLMMUIFTZCNAEV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C
InChIKey: HWLNXHIHLSWJCY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C
InChIKey: LYEMLBYRHZUXMO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP -0.7, HBA 9, HBD 1, PSA 107.05, QED 0.57
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)C)c(=O)n2C
InChIKey: KVIAOWZGZUXQTJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 0.43, HBA 8, HBD 1, PSA 91.08, QED 0.8
Compound (SMILES): Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RPESRISFHLQVAU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP -2.1, HBA 7, HBD 2, PSA 105.02, QED 0.62
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: XAZRCYKGPXDOLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.32, ALogP -1.62, HBA 7, HBD 2, PSA 105.02, QED 0.65
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3C)n(C)c2=O)nc2ccccc12
InChIKey: RWMKXTVJZREUEY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.46, ALogP -0.63, HBA 11, HBD 1, PSA 129.17, QED 0.44
Compound (SMILES): CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1nc(OC)c3ccccc3n1)c(=O)n2C
InChIKey: SHWBAHDKEFNAPF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.51, ALogP -0.14, HBA 11, HBD 1, PSA 129.17, QED 0.38
Compound (SMILES): COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3CCC=C(C)C)n(C)c2=O)nc2ccccc12
InChIKey: PKFCGTNFRJEGRX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Binding affinity to DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.58, ALogP 1.19, HBA 11, HBD 1, PSA 129.17, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnoc1C
InChIKey: XQGUIRKPWAXDLW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) after 40 mins by scintillation counting analysis
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1
InChIKey: BKPCQXGBKRAJDW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF in human A375 cells assessed as reduction in direct nucleotide excision repair of UV-damaged pEGFP plasmid incubated for 234 hrs by recombinant GFP reporter assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 326.18, ALogP 3.26, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: URSQNPPONHUJDL-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human NaV1.4 channel by patch clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 4.71, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): Nc1nc2cc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)ccc2[nH]1
InChIKey: NLTQZTZBFNPMDH-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of full length human Nav1.2 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -35 mV by automated voltage clamp analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 534.96, ALogP 5.19, HBA 8, HBD 3, PSA 135.88, QED 0.27
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F
InChIKey: FVZFZUZUHQAGGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.45, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F
InChIKey: GSOBXIVEUTZFSC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at GAL4-fused human LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-stimulated transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl
InChIKey: LKFZKPRWHFURRD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at GAL4-fused human LXRalpha expressed in HEK293 cells assessed as inhibition of T0901317-stimulated transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.92, ALogP 4.87, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NUFBSNVYZRUJSW-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.6, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON([C@H](CCNS(C)(=O)=O)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KUDQLMASLRCXLF-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 485.58, ALogP 1.5, HBA 7, HBD 3, PSA 142.11, QED 0.32
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QHHHTEGVVKPDKH-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 449.53, ALogP 2.08, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)Cc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NJZUERVIVLYZMO-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 525.63, ALogP 3.31, HBA 6, HBD 3, PSA 125.04, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(C)=O)C(=O)NO)cc2)cc1
InChIKey: UJKKQEHHLXCTJE-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 479.56, ALogP 2.09, HBA 7, HBD 3, PSA 134.27, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(=O)Cc3ccccc3)C(=O)NO)cc2)cc1
InChIKey: WVPKYEATTXWJLC-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 555.65, ALogP 3.32, HBA 7, HBD 3, PSA 134.27, QED 0.22
Compound (SMILES): CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccccc1
InChIKey: RAYJCTCOKFKWEF-CQSZACIVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human catalytic domain MMP14 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 373.43, ALogP 0.42, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WQCXDERWRJMJQA-RUZDIDTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as fluorogenic substrate incubated for 4 hrs followed by substrate addition measured every 10 secs for 20 mins by fluorometric assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 567.62, ALogP 3.25, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)c1ccccc1
InChIKey: HWRPIPZSOBLKRE-YUYOIQRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 844.07, ALogP 4.46, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IYOSRBUHFCAZEI-YUYOIQRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 844.07, ALogP 4.25, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UGWNTLZVLZDQMG-YSROBQEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 830.04, ALogP 4.21, HBA 8, HBD 6, PSA 186.2, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: ZDSCNXMYLDWNIC-KYOPYDKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 901.12, ALogP 3.72, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccc3c2CCC[C@H]3NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: RKFZVNUOHJTUPP-FYFZTIDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically stimulated muscle contraction
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 929.18, ALogP 4.33, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): O=C(O)c1cccc(=S)n1O
InChIKey: BNYCWOPXGQKREA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 171.18, ALogP 1.15, HBA 4, HBD 2, PSA 62.46, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
InChIKey: RXRVCJFGSOVYLG-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by cocktail assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 387.8, ALogP 3.27, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: DMXWTHVOLSODIU-RUZDIDTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src E280G mutant (unknown origin)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 568.68, ALogP 6.41, HBA 8, HBD 4, PSA 141.07, QED 0.14
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIKey: KORKKQLDGMHNKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 receptor expressed in HEK293 cells assessed as inhibition of 4alpha-PDD-stimulated calcium flux after 10 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.5, ALogP 3.58, HBA 6, HBD 1, PSA 112.86, QED 0.48
Compound (SMILES): CN(C(=O)Oc1nsnc1N1CCOCC1)C1CCCCCCC1
InChIKey: WKSHMJCYWFOADB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 90 mins by HPLC method
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 354.48, ALogP 2.92, HBA 7, HBD 0, PSA 67.79, QED 0.83
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1
InChIKey: XEIUUMULWZILRT-UHFFFAOYSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Inhibition of MGAT1 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 2-oleoylglycerol as substrates
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 468.55, ALogP 3.44, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
InChIKey: GRXCLNMCJWKTAT-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of MGAT2 (unknown origin) assessed as effect on incorporation of [1-14C]decanoyl moiety into DAG using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.55, ALogP 2.9, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIKey: UMFITWUAMUVHJD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A virus (A/X-31(H3N2)) N-terminal 6xHis-tagged PA-Nter (1 to 217 residues) expressed in Escherichia coli BL21-CodonPlus cells using M13mp18 as substrate after 1 hr by ethidium bromide staining-based agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.37, ALogP 0.72, HBA 5, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1
InChIKey: JYBLRFDZVBZKOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.52, ALogP 2.68, HBA 8, HBD 0, PSA 63.72, QED 0.46
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CGJFUPKHNBCZFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 484.39, ALogP 3.79, HBA 8, HBD 0, PSA 71.56, QED 0.37
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: YMUDLHBKUTXRGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.42, ALogP 4.18, HBA 8, HBD 0, PSA 71.56, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CUAINFDJRFUIDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.36, ALogP 3.4, HBA 8, HBD 0, PSA 71.56, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCc2cn(-c3ccn4ncc(C=O)c4c3)nn2)CC1
InChIKey: UHYDZQALANMGBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.5, ALogP 2.1, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: HMVJSLZLZZJKHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.35, ALogP 3.59, HBA 7, HBD 0, PSA 54.49, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: ILRFVZOWNPFKOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 456.38, ALogP 3.98, HBA 7, HBD 0, PSA 54.49, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: XEJNCXFNKSUHHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes by radioligand competition binding assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 470.41, ALogP 4.37, HBA 7, HBD 0, PSA 54.49, QED 0.38
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YSOWRGMLMZQSBX-AVUIYAGVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at human recombinant mGlu4 receptor expressed in AV12 cells assessed as inhibition of glutamate-stimulated Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): Cc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: ZBBCOPQWFRZNNR-YZKWPGIPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 298.32, ALogP -0.29, HBA 6, HBD 4, PSA 142.19, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HHUBIRLCPJRLDB-UESLGPDASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by fluorescence assay
Measurement: EC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.29, ALogP 0.42, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2nnc(C(F)F)[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: HQTAUDRHEUIJTC-JVIRPSFQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.3, ALogP 0.34, HBA 6, HBD 4, PSA 142.19, QED 0.6
Compound (SMILES): Nc1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: PZICKINIOPPAGP-UESLGPDASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.31, ALogP -1.02, HBA 7, HBD 5, PSA 168.21, QED 0.47
Compound (SMILES): CC(C)c1nnc(S[C@@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: INNYBEXRWKVEPM-VJVNAPCNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.38, ALogP 0.52, HBA 6, HBD 4, PSA 142.19, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2c[nH]nn2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: RXZDXHKRDHZRKP-NVPUNQSHSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YSOWRGMLMZQSBX-LWEFNAMFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.3, ALogP -0.6, HBA 6, HBD 4, PSA 142.19, QED 0.57
Compound (SMILES): Cc1nnc(S[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)[nH]1
InChIKey: ZBBCOPQWFRZNNR-QIMCWZKGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 298.32, ALogP -0.29, HBA 6, HBD 4, PSA 142.19, QED 0.59