lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CHTXLSMNXXPBKV-SFHVURJKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.44, ALogP 4.11, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: IMPYFKXRLAUPNN-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.3, ALogP 3.52, HBA 4, HBD 3, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)Cl
InChIKey: HEWSDMROHPSYLO-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.19, ALogP 4.31, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccccc2)CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: KGYUZAOOROFJAD-QHCPKHFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.51, ALogP 4.89, HBA 5, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)CCc2ccccc2O)cc1
InChIKey: MNUAQQOOGCDTIQ-QFIPXVFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 553.51, ALogP 4.6, HBA 6, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-OAHLLOKOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21
InChIKey: OAYXVYXQZWJEBE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.42, ALogP 2.48, HBA 9, HBD 2, PSA 130.9, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21
InChIKey: NXXSVEQIIURRGX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.4, ALogP 1.81, HBA 9, HBD 3, PSA 146.69, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccoc3)ncc(OCCCN)c21
InChIKey: SXRCGQAHDJRHJC-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.39, ALogP 2.07, HBA 10, HBD 2, PSA 144.04, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cc[nH]c3)ncc(OCCCN)c21
InChIKey: BFFORFSCMCLHMJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.4, ALogP 1.81, HBA 9, HBD 3, PSA 146.69, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WPDYLZPHLQWKCW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.3, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FXKCJMNHVGXENM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 405.38, ALogP 5.81, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CCCCN(Cc1cccc(CCO)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YGEIBYBALYPULP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 449.44, ALogP 5.34, HBA 3, HBD 2, PSA 43.7, QED 0.51
Compound (SMILES): CCCCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFAPBUWDFPNGAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.37, ALogP 5.2, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: RKRVRTJVCWZOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7A receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation by ELISA
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CSc1nc(-c2cccc3ccccc23)nn1C(=O)N(C)C
InChIKey: RNJMNSLSYTYWRQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 35.29 nM (pChEMBL 7.449999809265137)
Descriptors: MW 312.4, ALogP 3.35, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: OMRGMEMGXQGGKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.47, ALogP 2.24, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): Oc1c(Br)cc(-c2ccccc2)cc1Br
InChIKey: SKQRVOXIIAXXEM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  84960 nM (pChEMBL 4.071000099182129)
Descriptors: MW 328, ALogP 4.58, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)nc(N)n2)CC1
InChIKey: UXMHBPBQYFDGNA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 270.34, ALogP 0.87, HBA 6, HBD 1, PSA 71.17, QED 0.87
Compound (SMILES): CN1CCN(c2cc(-c3cccnc3)nc(N)n2)CC1
InChIKey: GLIDZETXCIJSCV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.34, ALogP 0.87, HBA 6, HBD 1, PSA 71.17, QED 0.87
Compound (SMILES): CN1CCN(c2cc(-c3ccc(F)nc3F)nc(N)n2)CC1
InChIKey: JRUZDFQRGNNPSN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 306.32, ALogP 1.15, HBA 6, HBD 1, PSA 71.17, QED 0.84
Compound (SMILES): COc1ncccc1-c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: YBGJKWMSOQBSDD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 300.37, ALogP 0.88, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): COc1ccncc1-c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: AHFXPIPYJSEMLQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.37, ALogP 0.88, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GWXXZRJKZRKCOK-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 526.36, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)c2ccccc2OC12CCNCC2
InChIKey: AWYPHZMWGAOGIC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 277.37, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YDXKUUFNKUXOBE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 291.39, ALogP 3.94, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: LWQXKZOHKORPRL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.36, ALogP 4.65, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: LJIDXOGVDUDHSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.39, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Oc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: OZOVJRMTVPPLSS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 293.37, ALogP 3.34, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): N#Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: OZNMWGJECFCZKD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.38, ALogP 3.5, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): O=C(Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)C(Cl)(Cl)Cl
InChIKey: UGUJDVLOQFWGMK-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 500.64, ALogP 4.87, HBA 4, HBD 3, PSA 70.59, QED 0.34
Compound (SMILES): CN(c1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O
InChIKey: BXRRWRIPASPDBG-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: JWEPJKHYSIKQNJ-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.25, ALogP 3.47, HBA 5, HBD 2, PSA 84.63, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccccc1OC[C@@H](O)CNCCc1ccc(Cl)c(Cl)c1
InChIKey: BMURNNVCEDFRDD-AWEZNQCLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccccc2Cl)cc1
InChIKey: MGRXMFUTVSKTHL-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCO)CCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: CYNFCGYKMNBNLR-QGZVFWFLSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.41, ALogP 2.64, HBA 6, HBD 3, PSA 99.1, QED 0.43
Compound (SMILES): CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: NHYMWKHINJIWJL-LJQANCHMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.47, ALogP 4.45, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1
InChIKey: PVNKTEVKLYEYIV-OAQYLSRUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIKey: GCGKFTIWTCUWFE-JOCHJYFZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cn[nH]c3)ncc(OCCCN)c21
InChIKey: SFFXQQVPUQMHAP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 369.39, ALogP 1.2, HBA 10, HBD 3, PSA 159.58, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC3CC3)ncc(OCCCN)c21
InChIKey: UBGKZPSSXPFLIM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.41, ALogP 1.57, HBA 9, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCN)c21
InChIKey: YSASGHSLMIIWAY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21
InChIKey: LWLOLQIXHMFYND-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.37, ALogP 0.15, HBA 10, HBD 3, PSA 151.13, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCCO)ncc(OCCCN)c21
InChIKey: BNYVNKCEEQZWJL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.4
Compound (SMILES): CCCCN(Cc1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OHMHEOQEFHVRNC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.37, ALogP 5.2, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): CCCCN(Cc1ccccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XGQYNNAEFXRDTB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.38, ALogP 5.51, HBA 3, HBD 2, PSA 43.7, QED 0.58
Compound (SMILES): CCCCN(Cc1cccc(O)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ACIHLXUCCJMZLS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.38, ALogP 5.51, HBA 3, HBD 2, PSA 43.7, QED 0.58
Compound (SMILES): CCCCN(Cc1ccc(O)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PZIHTPUCJUDWOV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 421.38, ALogP 5.51, HBA 3, HBD 2, PSA 43.7, QED 0.58
Compound (SMILES): CCCCN(Cc1cccc(F)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UKJHXWDCHRPIEJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRalpha ligand binding domain
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.37, ALogP 5.65, HBA 3, HBD 2, PSA 43.7, QED 0.55
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: NLFXDTKFNGHPEX-UYGLSEIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 687.8, ALogP 0.18, HBA 10, HBD 6, PSA 245.72, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: QZNPCYHQZUARSO-UYGLSEIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 660.78, ALogP 0.79, HBA 10, HBD 6, PSA 222.86, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
InChIKey: UWEUXBUDBJQKPS-LMSMQYTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 865.06, ALogP 3.3, HBA 9, HBD 7, PSA 225.89, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)SSC1(C)C
InChIKey: XANRDWIUBJEDGB-LMSMQYTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 838.04, ALogP 3.9, HBA 9, HBD 7, PSA 203.03, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(C(N)=O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GZLXERUWCMBEOJ-XKPZCRAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1415.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZLVUENKUDNMVML-XKPZCRAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured on opioid receptor kappa 1
Measurement: Ki = 0.823 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1388.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: PZWWYAHWHHNCHO-FGHAYEPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of binding of [3H]naloxone toOpioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1062.29
Compound (SMILES): Cc1cc(O)cc(C)c1CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: XDCADTGFFRTDDH-WNQXLSPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea pig ileum assessed as effect on TAPP-induced response
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 801.9, ALogP 0.76, HBA 9, HBD 10, PSA 264.39, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: RVBUBWGVXJZPJO-GIFUDOJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea pig ileum assessed as effect on TAPP-induced response
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-GJZXTFMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea pig ileum assessed as effect on TAPP-induced response
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): O=c1[nH]cnc2c(CN3C[C@H](O)[C@@](F)(CO)C3)c[nH]c12
InChIKey: VFUSATHXTREUCA-UFBFGSQYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 282.27, ALogP -0.87, HBA 5, HBD 4, PSA 105.24, QED 0.59
Compound (SMILES): Cc1c(Cc2cc3ccccc3n2C)c(=O)on1C(=O)N1CCCCC1
InChIKey: KAQRUJLOUGEBEJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.42, ALogP 3.29, HBA 5, HBD 0, PSA 60.38, QED 0.71
Compound (SMILES): CCN1CCN(c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2)CC1
InChIKey: FGVVQTVRBTWGJA-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.51, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.49
Compound (SMILES): BrCc1ccc(-c2noc(-c3ccncc3)n2)cc1
InChIKey: RFCQJQMCMSVVOG-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.16, ALogP 3.69, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2cccc(-c3ccc(N(C)C)cc3)[o+]2)cc1
InChIKey: VLJGPSPNOMYCJE-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 319.43, ALogP 5.03, HBA 2, HBD 0, PSA 17.78, QED 0.63
Compound (SMILES): CC[n+]1cc(/C=C2\SC=CN2C)c(C)c2cc(OC)c3ccccc3c21
InChIKey: XQCWEZQINGVEGY-MTJSOVHGSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 363.51, ALogP 5.07, HBA 3, HBD 0, PSA 16.35, QED 0.48
Compound (SMILES): CN1CCN(c2cc(-c3cncnc3)nc(N)n2)CC1
InChIKey: PAQJDMHAEFDKPF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.33, ALogP 0.27, HBA 7, HBD 1, PSA 84.06, QED 0.84
Compound (SMILES): COc1ncc(-c2cc(N3CCN(C)CC3)nc(N)n2)cn1
InChIKey: KSQVGLYYIJALAS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 301.35, ALogP 0.28, HBA 8, HBD 1, PSA 93.29, QED 0.86
Compound (SMILES): CN1CCN(c2cc(Sc3ccccc3)nc(N)n2)CC1
InChIKey: YVNKBLKIGVQRLB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.42, ALogP 1.96, HBA 6, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): CN1CCN(c2cc(-n3ccnc3)nc(N)n2)CC1
InChIKey: OGCXUIJSMCCAKM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.32, ALogP 0, HBA 7, HBD 1, PSA 76.1, QED 0.82
Compound (SMILES): CN1CCN(c2cc(-n3cnc4ccccc43)nc(N)n2)CC1
InChIKey: ORASKGHXIUEBCT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 309.38, ALogP 1.15, HBA 7, HBD 1, PSA 76.1, QED 0.77
Compound (SMILES): NC(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: PZYPBUIOQZWSRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 335.4, ALogP 3.42, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QXAHOCVRJICIGL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.38, ALogP 3.33, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: WZZXJQIDLWOBDU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cccc(C2=CC3(CCNCC3)Oc3ccccc32)c1
InChIKey: VVIXUMWNLIZSDM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccccc1C1=CC2(CCNCC2)Oc2ccccc21
InChIKey: OMBNKKNLAPQVAJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.4, ALogP -0.04, HBA 9, HBD 6, PSA 213.28, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2cccc(Cl)c2)cc1
InChIKey: ISRFSXSQTMAGNG-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2)cc1
InChIKey: VMIBLDKZGHZFMI-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 398.91, ALogP 2.28, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2Cl)cc1
InChIKey: VKPDHQFZPQOSNF-INIZCTEOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 2317 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)c(Cl)c2)cc1
InChIKey: YYEMANFYGAKRHV-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.9, ALogP 2.42, HBA 5, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(F)c2)cc1
InChIKey: HTPCWPVYNDSILH-HNNXBMFYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.9, ALogP 2.42, HBA 5, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IERDGZPVSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-unlike-ifenprodil from recombinant human GluN2B expressed in L-M(TK-) cell membranes by competitive receptor binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JRFFLTFJJPSALV-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 700.8, ALogP -0.79, HBA 8, HBD 11, PSA 291.88, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NBONRIOTXHNHPH-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 699.82, ALogP -0.07, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MMUWWLSBKXUHNW-IHZBLBIESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 741.9, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IAXQJICNQNNYCU-KFIZHRIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 775.92, ALogP 1.22, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DBWQPEKZJYCIEE-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 710.8, ALogP -0.5, HBA 8, HBD 10, PSA 289.65, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KCIDBIZAMUCOIJ-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 730.79, ALogP -0.47, HBA 9, HBD 10, PSA 309, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PWNJSQCLUARPLM-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 703.78, ALogP -0.23, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZUBCUEXAMNVTMP-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UDLFTFKLQRVSSE-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 764.69, ALogP 0.39, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OBZQTNACJLTWOC-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 753.79, ALogP 0.65, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-ZWDYZTTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 735.85, ALogP 0.78, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ULVZZVUTBBXNBL-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 754.68, ALogP 0.93, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UKEQUTYGNFBBKH-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 720.24, ALogP 0.28, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: WHQLUYYDOZYPJB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 423.38, ALogP 2.25, HBA 4, HBD 3, PSA 131, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIKey: KWQTWTSUJDYVIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.46, ALogP 1.32, HBA 10, HBD 3, PSA 151.13, QED 0.39
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCN)c21
InChIKey: YHFGSBURESFKPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.55