lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: SFRQIPRTNYHJHP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.49, ALogP 4.12, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1
InChIKey: QAXBLMRSELOUNT-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.46, ALogP 2.21, HBA 6, HBD 2, PSA 157.21, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N
InChIKey: QZBJOAGVNBRVQF-IMSYWVGJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 250.31, ALogP 1.16, HBA 4, HBD 1, PSA 118.88, QED 0.46
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCN(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: NIEOSVALBWLZSH-VBOOUTDYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.64, ALogP 6.43, HBA 5, HBD 1, PSA 122.12, QED 0.12
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CCCCNc1ccc2ccccc2c1
InChIKey: JRGWJCOGZPLJDY-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.48, ALogP 3.55, HBA 5, HBD 2, PSA 130.91, QED 0.31
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: RAWNXBFPDHQTHO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 498.43, ALogP 4.68, HBA 5, HBD 2, PSA 73.07, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: ZPFVOMYXTKCCLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.5, ALogP 4.32, HBA 5, HBD 3, PSA 75.97, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccco2)cc1
InChIKey: OVKOMSNTGWCNNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 431.54, ALogP 5.15, HBA 5, HBD 0, PSA 60.5, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1
InChIKey: JGHRNJBYOYKUKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.6, ALogP 4.93, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1
InChIKey: OOYWJMMDIGXFRM-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 435.57, ALogP 4.69, HBA 5, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCO2)cc1
InChIKey: OOYWJMMDIGXFRM-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 435.57, ALogP 4.69, HBA 5, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21
InChIKey: TUEUOKHPXFAOIV-GDNBJRDFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 274.32, ALogP 3.67, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): O=S(=O)(O)Oc1cccc2cccc(Nc3ccccc3)c12
InChIKey: XCXVLPCQWWFEQW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP low binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.35, ALogP 3.77, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1C
InChIKey: OASYXJZGABKMRD-NNLJWKLDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.53, ALogP 4.5, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO
InChIKey: NJSVKCVXSOFHRQ-IYSOMAHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.53, ALogP 3.47, HBA 4, HBD 2, PSA 56.59, QED 0.8
Compound (SMILES): Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIKey: BIPYJOQSCUNINC-KDXIVRHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.51, ALogP 3.23, HBA 4, HBD 2, PSA 56.59, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIKey: RWXTYWYNQMAVCA-YPVJZLTNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.5, ALogP 3.37, HBA 4, HBD 2, PSA 56.59, QED 0.8
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)CCc2cccnc21
InChIKey: ADMTUTZDAMUJSX-PZQWHJIPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.91, ALogP 3.71, HBA 4, HBD 2, PSA 56.59, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WQKGOLGYPXZSSX-QFIPXVFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: YTFRDKYCZHOSMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): FC1(F)CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C1
InChIKey: PXLDHSKDCUXBTE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 629.72, ALogP 6.76, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCCCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: RYUMJRVPFLUECC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 607.77, ALogP 6.91, HBA 8, HBD 1, PSA 99.61, QED 0.21
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCOCC4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: JAMBSYYIFVKXOS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 609.74, ALogP 5.76, HBA 9, HBD 1, PSA 108.84, QED 0.24
Compound (SMILES): OC1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: DVAZWOXQVNJJPK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 623.77, ALogP 5.88, HBA 9, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
InChIKey: ZOAZOJRIZYTSSL-WMPKNSHKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 637.79, ALogP 6.53, HBA 9, HBD 1, PSA 108.84, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)N1
InChIKey: HUZZCXSPSDWSTD-WMPKNSHKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-RUZDIDTESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): C[C@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: WAEIYUXLBCHFAM-VWLOTQADSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 622.78, ALogP 5.72, HBA 9, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: JXLMTKNUQUEKTP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 622.78, ALogP 5.67, HBA 9, HBD 1, PSA 102.85, QED 0.24
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: OIQCCSDAEMDIQV-IZZNHLLZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 636.81, ALogP 6.11, HBA 9, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): CN(C)CCNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: DXXDEHCBUVTKSQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 610.77, ALogP 5.89, HBA 9, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): O[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
InChIKey: GEUJZAFEKBKRHA-WJOKGBTCSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 624.75, ALogP 4.65, HBA 10, HBD 3, PSA 131.87, QED 0.23
Compound (SMILES): CN(C)C1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: VGPHGBKROHTXGE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 650.83, ALogP 6.45, HBA 9, HBD 1, PSA 102.85, QED 0.2
Compound (SMILES): c1ccc(-c2cc3cnc(-n4ccnc4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: YSEFCBBQCYGIKD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 590.7, ALogP 6.1, HBA 9, HBD 1, PSA 114.19, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: YFWVAYGDSFKIJW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 650.79, ALogP 5.59, HBA 9, HBD 1, PSA 119.92, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: CZZAPGYQDMJOEO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 686.85, ALogP 5, HBA 10, HBD 1, PSA 136.99, QED 0.23
Compound (SMILES): CN(C)C(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: FKIRVEJKZMAERK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 679.83, ALogP 5.72, HBA 9, HBD 1, PSA 123.16, QED 0.23
Compound (SMILES): CN(C)CC(=O)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: IPKCBFKZZCKGDL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 693.86, ALogP 5.13, HBA 10, HBD 1, PSA 123.16, QED 0.22
Compound (SMILES): c1ccc(-c2cc3cnc(N4CCn5cnnc5C4)nc3nc2-c2ccc(CN3CCC(c4nnc(-c5ccccn5)[nH]4)CC3)cc2)cc1
InChIKey: CLGHRVKBVKFOQI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 646.76, ALogP 5.53, HBA 11, HBD 1, PSA 130.32, QED 0.24
Compound (SMILES): OCCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: RKJKVLYWYOKZCG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 652.81, ALogP 5.03, HBA 10, HBD 2, PSA 123.08, QED 0.22
Compound (SMILES): CN1CC(N2CCN(c3ncc4cc(-c5ccccc5)c(-c5ccc(CN6CCC(c7nnc(-c8ccccn8)[nH]7)CC6)cc5)nc4n3)CC2)C1
InChIKey: QIMZVHOQNSASMQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 677.86, ALogP 5.35, HBA 10, HBD 1, PSA 106.09, QED 0.23
Compound (SMILES): CN1CCN(c2cc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3cn2)CC1
InChIKey: HGJRXEBEESPYHD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation in human by C33a cells by IPKA assay
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.79, ALogP 6.28, HBA 8, HBD 1, PSA 89.96, QED 0.22
Compound (SMILES): O=C1C=C(c2ccccc2)CCC1
InChIKey: DIELDZAPFMXAHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 172.23, ALogP 2.82, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
InChIKey: DKNDOKIVCXTFHJ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Antagonist activity at human ERG by voltage-clamp electrophysiology assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.38, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: BTGVFQXCQFVKOT-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.46, ALogP 5.27, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3(C(F)(F)F)CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JHBJKRQQEIQKHE-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 603.44, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4cccc5nc(C(F)(F)F)[nH]c45)CC3)cccc2[nH]1
InChIKey: BEQHOOCNSMRQCI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 468.41, ALogP 4.8, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCCN2)cc1
InChIKey: JOXLFIXMIHXCKT-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.61, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1
InChIKey: JOXLFIXMIHXCKT-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.61, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2C)cc1
InChIKey: LYOSBZRAIUENPE-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCN2C)cc1
InChIKey: WAVFWCJMJRGYQT-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.61, ALogP 4.6, HBA 5, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: FQCMIMYFHWLFTJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.4, ALogP 3.23, HBA 4, HBD 2, PSA 72.58, QED 0.73
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(O)NC2=O)cc(OC)c1OC
InChIKey: IINDUQOQNFCDNN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 380.4, ALogP 2.55, HBA 5, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): COc1cc(C2=C(c3cn(COCC[Si](C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: OBFNFWMFLWGMPB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF1R
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 494.66
Compound (SMILES): COCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: FXOKLOPGTMWYLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.45, ALogP 3.31, HBA 6, HBD 1, PSA 70.95, QED 0.65
Compound (SMILES): O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
InChIKey: JWRFFRGIXWVGLV-PTLICHBZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.89, ALogP 3.32, HBA 4, HBD 2, PSA 56.59, QED 0.84
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HOVAGTYPODGVJG-VOQCIKJUSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA by ITC method
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): C[C@H]1NC[C@@H]2C[C@@]21c1cccs1
InChIKey: SEQRAZXYPUNDKM-WEDXCCLWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC2CC2(c2cccs2)C1
InChIKey: MHZRWPXTIYCXRZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.29, ALogP 1.95, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(C23CNCC2C3)cc1
InChIKey: HYXPTPHIWQWOQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 159.23, ALogP 1.55, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): FC12CNCC1(c1ccccc1)C2
InChIKey: OSYUYUPNSGSVAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.22, ALogP 1.64, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC1(C)C2CNCC21c1ccccc1
InChIKey: GCPODIFNAITRSC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): c1ccc([C@@H]2[C@H]3CNC[C@]32c2ccccc2)cc1
InChIKey: MVCAANSQOXMPQN-ZACQAIPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 235.33, ALogP 2.94, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-GZMMTYOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN(Cc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1
InChIKey: LQBROJKIGRWRDQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.48, ALogP 4.44, HBA 4, HBD 3, PSA 66.74, QED 0.42
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]- diprenorphine from delta-W284E-receptor expressed in HEK 293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=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)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: AGTSSZRZBSNTGQ-ITZCFHCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) by Glo sensor assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1570.86
Compound (SMILES): COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-HHHXNRCGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-VWIQTCEGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: IPHULAIUXUVCHH-VPCXQMTMSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 500.16, ALogP -1.13, HBA 11, HBD 6, PSA 244.14, QED 0.23
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: VBVLSXPOMAONNK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1-ylbutanoate conversion to 4-pyren-1-ylbutanoic acid preincubated for 15 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LVWJHQUXRQBOKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.39, ALogP 3.96, HBA 6, HBD 1, PSA 99.63, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GZNIYOXWFCDBBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 307.36, ALogP 2.46, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O
InChIKey: NFQRAOAGEVHPQA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)NCc1ccccc1
InChIKey: YJJRNVSVZRWSNI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.29, ALogP 2.63, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by cellular assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of Tel-fused EphB4 kinase-mediated mouse BaF3 cell proliferation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): c1cc(-c2cccs2)nc(-c2cccs2)c1
InChIKey: LCLYDMCIQMLZFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.36, ALogP 4.54, HBA 3, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): [O-][S+]1CC(O)C(O)C(O)CC(O)CC(O)C(O)C(O)C(O)C1
InChIKey: ZCFDZGVJJBUOOF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.38, ALogP -4.58, HBA 9, HBD 8, PSA 184.9, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(C)c2C1
InChIKey: KMJHOPHIQOKJAB-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: RITKUWAOEQBXTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CN1CCN(C[C@H](c2cccc(OC(F)(F)F)c2)C2(O)CCCCC2)CC1.Cl.Cl
InChIKey: DJVJRXDBDBMWFD-JPKZNVRTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5HT1B receptor by competition radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIKey: RMXOOIQDPYAURR-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIKey: JZWUKILTKYJLCN-XEGCMXMBSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 526.49, ALogP 5.17, HBA 6, HBD 3, PSA 124.35, QED 0.27
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12
InChIKey: FLZZFWBNYJNHMY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from TSPO in rat C6 cell lysates after 2 hrs by scintillation counting analysis
Measurement: Ki = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 398.48, ALogP 3.77, HBA 5, HBD 0, PSA 59.73, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: YNNCJPLSEBDJPD-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.51, ALogP 4.1, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: SJHUSHHZUDUTHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1
InChIKey: RAKQGQRMHIXLRO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1
InChIKey: MGEZDMVLBCQNTJ-LRDDRELGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.44, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: NQPUPFJUBUYHBO-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1
InChIKey: ZENPUNDWTANFFC-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.22, ALogP 2.66, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(I)cc2C1
InChIKey: UORZNKDJMOSTPS-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.22, ALogP 2.51, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1
InChIKey: JJGJCWUFWXUJGW-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.32, ALogP 1.81, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(N=[N+]=[N-])cc2C1
InChIKey: DBXLFQKUFGRJNB-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.34, ALogP 2.84, HBA 3, HBD 1, PSA 95.09, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccnc2C1
InChIKey: SLVUQLXWPWHPBQ-CABZTGNLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 1.3, HBA 3, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIKey: WHYGWEJJAHPBQA-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.57, ALogP 5.02, HBA 5, HBD 3, PSA 91.68, QED 0.37
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O
InChIKey: NCHDMAKDMUDOFA-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIKey: RMXOOIQDPYAURR-RISCZKNCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: NQPUPFJUBUYHBO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: PIQVDUKEQYOJNR-VZXSFKIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: CLEGTVIMOPPIBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.47, ALogP 3.53, HBA 4, HBD 3, PSA 97.11, QED 0.73
Compound (SMILES): N[C@@H](CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: BQPLGHGIYWRYCW-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 337.47, ALogP 2.82, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): N[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: LYXYQRZGJCPPNZ-MHZLTWQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.59, ALogP 4.73, HBA 3, HBD 1, PSA 49.57, QED 0.48
Compound (SMILES): N[C@@H](CCCCN(c1ccc2ccccc2c1)c1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C1
InChIKey: PCOGZLWJDIEVOA-XIFFEERXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.66, ALogP 7.17, HBA 3, HBD 1, PSA 49.57, QED 0.23
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](Oc2ccccc2C)C1
InChIKey: FDBFTQAPQQWDDD-MAUKXSAKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.37, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C1NCCc2nc(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc21
InChIKey: CWDGPBQWSLGFNO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 541.66, ALogP 5.26, HBA 6, HBD 2, PSA 99.69, QED 0.3
Compound (SMILES): CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CC1
InChIKey: UGXRNXXGEXPELZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in embryonic kidney cells by radioligand-binding competition assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 679.88, ALogP 5.6, HBA 10, HBD 1, PSA 106.09, QED 0.2
Compound (SMILES): O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nnc(-c6ncccn6)[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WHGOLOJWJWTKAV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 by cellular assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.63, ALogP 5.21, HBA 7, HBD 2, PSA 116.34, QED 0.3