lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(F)c(F)c3)ccc12
InChIKey: UIFCNPRCGLUVFM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.36, ALogP 3.49, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: FHFDPKKURADGTO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.27, ALogP 3.97, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)Cc3cccs3)CC2)CCCCC1
InChIKey: GLOLGMGZBHQONG-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 621.25, ALogP 4.88, HBA 5, HBD 2, PSA 81.75, QED 0.32
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: SOWZRTJTHSBXOL-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 542.17, ALogP 3.93, HBA 6, HBD 3, PSA 104.37, QED 0.19
Compound (SMILES): Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
InChIKey: HVEBASXMVUNVTR-BCEMXXIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 837.3, ALogP 5.34, HBA 11, HBD 4, PSA 166.43, QED 0.11
Compound (SMILES): NC(Cc1ccncc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: OWPZMDOJHYYKAP-IADGFXSZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 645.25, ALogP 3.54, HBA 6, HBD 3, PSA 120.66, QED 0.28
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)Cc2ccccc2C1
InChIKey: CKBGKCJLQOKMJF-MGBGTMOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 656.27, ALogP 4.07, HBA 5, HBD 3, PSA 107.77, QED 0.31
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nnc(-c4ccc(F)cc4)o3)(CC1)CC2
InChIKey: PTJXZMSOKKVZPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): Oc1ccccc1CNc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: NGTGVQTUBRPBQO-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.24, ALogP 5.81, HBA 4, HBD 3, PSA 61.72, QED 0.53
Compound (SMILES): Cc1ccc(N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FUILVOSYSLIWPS-QVIHXGFCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.56, ALogP 5.84, HBA 5, HBD 2, PSA 115.19, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(-c4ccc(F)cc4)n3)(CC1)CC2
InChIKey: AFADWEMXXIYGCL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCOc3ccccc3Cl)ccc12
InChIKey: BDFNTQKOUOFBOZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.85, ALogP 3.74, HBA 6, HBD 0, PSA 61.14, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)c3cnc4ccccc4c3)CC2)CCCCC1
InChIKey: ZGDBPNDRGDXWOO-UUWRZZSWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 652.24, ALogP 5.44, HBA 5, HBD 2, PSA 94.64, QED 0.24
Compound (SMILES): CCOc1cc(OCC)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: UXQFXLBBPPHNHB-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.41, ALogP 3.01, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: CVVVPWCOCJSPHV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.47, ALogP 3.16, HBA 6, HBD 4, PSA 126.89, QED 0.37
Compound (SMILES): Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)s3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
InChIKey: NQBHHXONDCQLRN-NWPKOSFFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 852.38, ALogP 6.42, HBA 10, HBD 4, PSA 140.4, QED 0.1
Compound (SMILES): COC(=O)c1ccccc1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: FCTXRIZAYGPWFH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.39, ALogP 3.08, HBA 6, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: VTULAPVFFRPIMN-LFVJCYFKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 457.94, ALogP 3.78, HBA 5, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): Cc1ccc(N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: DRLZUALDUDJWNO-QNEJGDQOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 524.6, ALogP 6.35, HBA 5, HBD 2, PSA 115.19, QED 0.24
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCOc3ccc(Cl)cc3)ccc12
InChIKey: PPNXLGVCSYWCSZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.85, ALogP 3.74, HBA 6, HBD 0, PSA 61.14, QED 0.59
Compound (SMILES): Cc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2ccccc12
InChIKey: RUOUCJVBGNHNOF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.44, ALogP 4.76, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): CCOc1cc(O[C@H]2CC[C@H](O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: DEGRHQBKZOASMX-MKAMJTKASA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.5, ALogP 3.29, HBA 6, HBD 5, PSA 137.89, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)/N=N/c3c(O)[nH]c4ccccc34)c3ccc(C)cc3)cc2)cc1
InChIKey: SKBQLCRGDXNOHJ-ULIFNZDWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 554.63, ALogP 6.36, HBA 6, HBD 2, PSA 124.42, QED 0.22
Compound (SMILES): CNc1cccc2c1ccn2S(=O)(=O)c1ccc(N)cc1
InChIKey: HSPIDKMVFPAJCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.37, ALogP 2.5, HBA 5, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: FYWIGGBGKBXJHW-SDNWHVSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.46
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: DMCBNBDOOMGSEW-UKTHLTGXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 2.7, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCCS1)C(C)C
InChIKey: AZYGAOMLEOJVIY-ZXNYFWILSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.13, ALogP 3.67, HBA 5, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): CCc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYPLUXKPUNFOLX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.48, ALogP 3.33, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-QFBILLFUSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: XHOXWFHEMCMBNW-SDNWHVSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 290.79, ALogP 3.94, HBA 2, HBD 1, PSA 52.89, QED 0.47
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1cccc(Br)c1
InChIKey: MNMHTRAOHFVNNM-GXDHUFHOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 335.25, ALogP 4.05, HBA 2, HBD 1, PSA 52.89, QED 0.46
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1
InChIKey: NHZQOVSMIAYUGS-SDNWHVSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 290.79, ALogP 3.94, HBA 2, HBD 1, PSA 52.89, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCC3CCCCC3)ccc12
InChIKey: ZOXBDVWFMBKFPY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.42, ALogP 3.59, HBA 5, HBD 0, PSA 51.91, QED 0.85
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: LSMUFSNEUYKRBE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.94, ALogP 4.79, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZPBHROOKPNFDBT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.36, ALogP 5.14, HBA 3, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC(NCc2ccccc2O)CC1
InChIKey: GXJYTKZEZLRQTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.56, ALogP 4.1, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccccc2Cl)c1)N1CCC(NCc2ccccc2O)CC1
InChIKey: BROPCELRIQFXIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.01, ALogP 4.75, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)c[nH]3)(CC1)CC2
InChIKey: ZWCYKQLOZLDUAA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.52, ALogP 6.57, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3n[nH]c(-c4ccc(F)cc4)n3)(CC1)CC2
InChIKey: NCMPXTUCZCWRLX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 496.51, ALogP 5.97, HBA 5, HBD 1, PSA 72.28, QED 0.35
Compound (SMILES): CC(C)COC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: PYEFOKBWYKTDTP-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 597.2, ALogP 4.84, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: DGLRQCJNKTXSBN-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.72, ALogP 3.27, HBA 6, HBD 3, PSA 104.37, QED 0.2
Compound (SMILES): CCOc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: MYXDQJCUFNEXCT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.58, ALogP 2.41, HBA 7, HBD 4, PSA 155.04, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(=O)n(C)c4)no3)(CC1)CC2
InChIKey: DWGDPMJWUWVHLQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.52, ALogP 4.79, HBA 8, HBD 0, PSA 91.63, QED 0.39
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(/C=C/c3ccccc3)cccc12
InChIKey: OLQGOHPEAUHNBE-MDZDMXLPSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.39, ALogP 3.8, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)c3cccnc3)CC2)CCCCC1
InChIKey: VKHRJJBOIVSAGU-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 602.18, ALogP 4.28, HBA 5, HBD 2, PSA 94.64, QED 0.36
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: XQZZSNUHTCYPPH-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.71, ALogP 3.41, HBA 6, HBD 3, PSA 104.37, QED 0.2
Compound (SMILES): N[C@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: CNWDQZBURPNJRN-ZCFIWIBFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.23, ALogP -2.1, HBA 7, HBD 3, PSA 144.62, QED 0.54
Compound (SMILES): CCOc1cc(OC2CCN(C)CC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: OVMVSMLTWVJHCN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.52, ALogP 3.08, HBA 6, HBD 4, PSA 120.9, QED 0.36
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: XFHTXJXSCBKZLS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.82, ALogP 3.86, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): N[C@@H](C[C@H](O)C(=O)O)C(=O)O
InChIKey: HBDWQSHEVMSFGY-HRFVKAFMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity in rat at mGlu1a receptor expressed in HEK293 cells
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 163.13, ALogP -1.77, HBA 4, HBD 4, PSA 120.85, QED 0.39
Compound (SMILES): CC(=O)c1ccccc1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: GMTPLPJMRGXINX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 349.39, ALogP 3.5, HBA 5, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3csc4ccccc34)cccc12
InChIKey: OFLMXHOOCNTWDX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.44, ALogP 4.51, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: OWMYNVCVHYQNTO-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.12, ALogP -1.5, HBA 7, HBD 3, PSA 144.62, QED 0.5
Compound (SMILES): N[C@@H](Cn1cc([N+](=O)[O-])c(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: USLMBZUHALNLAG-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 316.23, ALogP -2.2, HBA 9, HBD 3, PSA 187.76, QED 0.37
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(CCCC(=O)O)c1=O)C(=O)O
InChIKey: RPCJNIHRZLMOSD-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 285.26, ALogP -1.71, HBA 7, HBD 3, PSA 144.62, QED 0.54
Compound (SMILES): CN1CCN(CCCNc2cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc3cn2)CC1
InChIKey: HNDCLVVBDGSSPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.95, ALogP 4.09, HBA 7, HBD 2, PSA 80.11, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIKey: SUOHNQVVMPDEJB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.98, ALogP 6.15, HBA 3, HBD 1, PSA 59.37, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CN[C@H](C(F)(F)F)C2
InChIKey: XRRLKALUAOJANU-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.19, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(C)cc2)cc1
InChIKey: JUJUCUQAMNQELN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.64, ALogP 3.42, HBA 5, HBD 1, PSA 110.01, QED 0.46
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: YISRJZILHNNGFP-UXBLZVDNSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.53, HBA 4, HBD 3, PSA 93.35, QED 0.43
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: NAPAMNJPUXEGRR-DHZHZOJOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.77, HBA 2, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1
InChIKey: CTPRUQNDGQBGQG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.45, ALogP 2.69, HBA 7, HBD 0, PSA 89.29, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)c3ccccc3)CC2)CCCCC1
InChIKey: KBLJNFPVVVGGHT-WJOKGBTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 601.19, ALogP 4.89, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)c3ccc(F)cc3)CC2)CCCCC1
InChIKey: ZWDILFQYOOWINU-WJOKGBTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 619.18, ALogP 5.03, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIKey: UJDYILMGWZMRPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 535.48, ALogP 5.64, HBA 4, HBD 1, PSA 76.44, QED 0.39
Compound (SMILES): FC(F)(F)C1Cc2ccc(Cl)cc2CN1
InChIKey: NYIQPJFJIRHTHZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 235.64, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): FC(F)(F)[C@H]1Cc2ccc(Cl)cc2CN1
InChIKey: NYIQPJFJIRHTHZ-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 235.64, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): FC(F)(F)[C@@H]1Cc2ccc(I)cc2CN1
InChIKey: ZWIATUJDNLOZGA-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.09, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): FC(F)(F)[C@@H]1Cc2ccc(Cl)cc2CN1
InChIKey: NYIQPJFJIRHTHZ-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 235.64, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2CC(N)=O)c2ccc(OC)cc2)cc1
InChIKey: SQHGHHGHNNGODU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 537.64, ALogP 3.12, HBA 6, HBD 1, PSA 119.24, QED 0.42
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc4ccccc4c3)ccc12
InChIKey: LEJCIOUYDVFWGT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.44, ALogP 4.36, HBA 5, HBD 0, PSA 51.91, QED 0.52
Compound (SMILES): O=C(Oc1ccc2c(=O)cc(N3CCOCC3)oc2c1)c1ccccc1
InChIKey: GIEJDWWZPMOULL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 351.36, ALogP 2.85, HBA 6, HBD 0, PSA 68.98, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1
InChIKey: BFVBGCXATBAVRX-HHHXNRCGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 551.47, ALogP 4.61, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: DMPZBWPVTPYXNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.45, ALogP 3.38, HBA 6, HBD 2, PSA 71.64, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2C(N)=O)c2ccc(OC)cc2)cc1
InChIKey: KBCWEFINRBPCKH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 523.61, ALogP 2.73, HBA 6, HBD 1, PSA 119.24, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: YVXINVZLYKYZSK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.39, ALogP 3.08, HBA 6, HBD 0, PSA 75.7, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIKey: YIQIQIZCZQVLGE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.37, ALogP 3.12, HBA 7, HBD 0, PSA 95.05, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1
InChIKey: HKUXJPOEEIRZOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.48, ALogP 5.99, HBA 4, HBD 1, PSA 76.44, QED 0.37
Compound (SMILES): COc1ccc2[nH]nc(NC3CCN(Cc4ccc5c[nH]nc5c4)CC3)c2c1
InChIKey: VJDWPYRCMZHFTB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.46, ALogP 3.52, HBA 5, HBD 3, PSA 81.86, QED 0.5
Compound (SMILES): COc1cccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c12
InChIKey: MFJNTQDZTLIDSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.45, ALogP 3.38, HBA 6, HBD 2, PSA 71.64, QED 0.71
Compound (SMILES): COc1cccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)c1
InChIKey: GXLQSIWJJGDKMW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.4, ALogP 3.22, HBA 6, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: SORDPLLOPMGSHT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.48, ALogP 4.51, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)c(F)c1
InChIKey: PXIJXXJEUFOZGZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.87, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@H](O)C3)cc2)c1
InChIKey: BUGRTZMNHWAJRY-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 565.5, ALogP 5, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1
InChIKey: FWPNYHMMZRISQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.36, ALogP 5.43, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CC(C)(CO)c1ccc(CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cc1O
InChIKey: PGCQCVULNVSEPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.91, ALogP 5.04, HBA 4, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: LSLOXWPUCPTPBQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 4.88, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1cccc(Br)c1
InChIKey: DEXGEGJLTKWZHE-YRNVUSSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 293.16, ALogP 2.88, HBA 2, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1
InChIKey: AONRVMNJGFTNFP-DHZHZOJOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.77, HBA 2, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2F)C1)c1ccc(-c2cccs2)cc1
InChIKey: YJJVJEUUTBGCGP-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.49, ALogP 4.56, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: MPSHNCDBMKEJJX-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.49, ALogP 4.56, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2C
InChIKey: PBLLPQUAEHLXKX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.48, ALogP 3.39, HBA 7, HBD 1, PSA 60.78, QED 0.72
Compound (SMILES): N#Cc1ccc(COc2ccc3oc(N4CCOCC4)cc(=O)c3c2)cc1
InChIKey: ZOTDNTKNOPDNPO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.39, ALogP 3.08, HBA 6, HBD 0, PSA 75.7, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC(NCc2ccccc2O)CC1
InChIKey: JHHBGNIRSUTQAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 471.55, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1cccc(OC)c1
InChIKey: NXBNBUGOPREROL-XYOKQWHBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 2.13, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIKey: XRNOJEPYWHAELY-FMIVXFBMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 2.13, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1
InChIKey: ZKDMUGHIXBHMQG-XYOKQWHBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 2.14, HBA 4, HBD 1, PSA 71.35, QED 0.64
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: YLABSTQCPHFZDF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.54, ALogP 6.51, HBA 3, HBD 1, PSA 59.37, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: ZJYGHDDCTKBVPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.47, ALogP 7.05, HBA 3, HBD 1, PSA 59.37, QED 0.36
Compound (SMILES): Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: IJGHHSIAVWWRGI-UXHLAJHPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.68, ALogP 7.72, HBA 4, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(OC)c(O)c1
InChIKey: XLPMNCGSWQATCA-YRNVUSSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 1.83, HBA 4, HBD 2, PSA 82.35, QED 0.62
Compound (SMILES): COC(=O)c1cccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)c1
InChIKey: HNPSKFJZKVFBQJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.41, ALogP 3, HBA 7, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1
InChIKey: BPFHLARZSZGTAE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 491.01, ALogP 6.54, HBA 3, HBD 1, PSA 59.37, QED 0.39
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C(C)(C)N2
InChIKey: ILQYAJBFYVTASH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 287.32, ALogP 2.58, HBA 5, HBD 1, PSA 67.6, QED 0.92
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1
InChIKey: BFVBGCXATBAVRX-MHZLTWQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 551.47, ALogP 4.61, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)C(C)(C)C)C1)N2
InChIKey: KLUVDKRQHGIFCK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.46, ALogP 2.82, HBA 6, HBD 1, PSA 87.91, QED 0.84
Compound (SMILES): NCCc1c[nH]c2ccc(OCCOCCOCCS)cc12
InChIKey: VKBMURGRCMWOGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound bound to streptavidin-conjugated quantum dots against human SERT transfected in HEK293 cells
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 2.01, HBA 5, HBD 3, PSA 69.5, QED 0.44
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3C2C(N)=O)c2ccc(OC)cc2)cc1
InChIKey: JLUOCMJZZOWQOH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.58, ALogP 2.86, HBA 6, HBD 1, PSA 119.24, QED 0.47
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: TUURETRBVAYEEX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 395.41, ALogP 3, HBA 7, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): Cn1c(-c2ccccc2S(C)(=O)=O)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: ZNRACRATXZLZGL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 507.59, ALogP 4.62, HBA 8, HBD 0, PSA 103.77, QED 0.39
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)CCc2ccccc2C1
InChIKey: FMKLXIOJLHFAAK-PQVOGGOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 670.3, ALogP 4.46, HBA 5, HBD 3, PSA 107.77, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3Cc4ccccc4CN3)CC2)CCCCC1
InChIKey: XSIHRKSWHLAHSS-ICBMVRCQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 670.3, ALogP 4.68, HBA 5, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(CCc1ccncc1)C(C)(C)N2
InChIKey: UXCMIUNACMOCMY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.43, ALogP 3.59, HBA 6, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C(C)(/C=C/c1ccccc1)N2
InChIKey: FOEGPJQZDBTZHI-MDZDMXLPSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.43, ALogP 4.28, HBA 5, HBD 1, PSA 67.6, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1COc1ccc2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: XIROTQMGNCGYCN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 406.39, ALogP 2.26, HBA 7, HBD 0, PSA 89.29, QED 0.61
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(O)ccc12
InChIKey: ULTRFFGNTUDFJW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 247.25, ALogP 1.34, HBA 5, HBD 1, PSA 62.91, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1OC
InChIKey: QSNXITWGYAHDLF-BYYHNAKLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.97, ALogP 5.05, HBA 7, HBD 2, PSA 133.65, QED 0.31
Compound (SMILES): CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SBLWSMSFRMKPMN-SFYZADRCSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 217.26, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: ATCFYQUZTYQTJN-ZJUUUORDSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 237.25, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCc3ccccc3)ccc12
InChIKey: KIOBMXIHRJGBLA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.4, ALogP 3.25, HBA 5, HBD 0, PSA 51.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCCC1)N2
InChIKey: FEJZIZQICZTYOI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.36, ALogP 3.12, HBA 5, HBD 1, PSA 67.6, QED 0.92
Compound (SMILES): COc1cccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)c1
InChIKey: RCYSBANHYUZXBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.88, ALogP 4.3, HBA 4, HBD 2, PSA 53.18, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)cc1C
InChIKey: QECDJUCOUBGHIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.91, ALogP 4.91, HBA 3, HBD 2, PSA 43.95, QED 0.69
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(S(C)(=O)=O)cc4)no3)(CC1)CC2
InChIKey: AIGDFFXQXGRMSI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 557.6, ALogP 5.5, HBA 8, HBD 0, PSA 103.77, QED 0.32