lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2c(ccc(Cl)c2Cl)O1
InChIKey: YJZMPJSWEFZTDV-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): Cc1cc(Cl)cc2c1O[C@H](C)C[C@@]2(O)CC(=O)O
InChIKey: USEQXVANLJXPQF-AMIZOPFISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 270.71, ALogP 2.48, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CC(C)C[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: QCVVQMLTRLCLRS-NHCUHLMSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.63, ALogP 1.88, HBA 4, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): Cc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: CLPUWZXVKKDOLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 90011.91 nM (pChEMBL 4.050000190734863)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: AEVPIESDIOSSSM-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.35, ALogP 1.54, HBA 5, HBD 1, PSA 112.06, QED 0.83
Compound (SMILES): CCCCc1nn(CCCCCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PJQHMCYBMZPKDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 517.63, ALogP 4.41, HBA 9, HBD 1, PSA 120.58, QED 0.19
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3N)cc2)c2c(N)ncnc21
InChIKey: ITJWOPPSOKMWCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.43, ALogP 4.64, HBA 6, HBD 2, PSA 91.98, QED 0.52
Compound (SMILES): O=S1(=O)c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: BYACGNJNGGJNNN-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.6, ALogP 4.61, HBA 7, HBD 2, PSA 96.3, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cc[n+]2C.[I-]
InChIKey: XEVGUAFZWVKVHK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.33, ALogP 1.35, HBA 2, HBD 1, PSA 42.21, QED 0.84
Compound (SMILES): O=C1NC(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)S1
InChIKey: NZQGVDOVDKGZEF-YDCWOTKKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.23, ALogP 2.07, HBA 6, HBD 1, PSA 102.45, QED 0.51
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccco1
InChIKey: POXDJVWANDRZTL-ZWGQKFFPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 237.31, ALogP 2.32, HBA 4, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Br)cc(Cl)c2O1
InChIKey: DFSVVEGCHCEVPN-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 335.58, ALogP 2.94, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\SC(=S)NC2=O)cc1
InChIKey: NUIRQBZFPKGTRR-UBXZVMTISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against class C Beta-lactamase isolated from Enterobacter cloacae
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.41, ALogP 2.8, HBA 4, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)cc(Cl)c2O1
InChIKey: QRCWGIHAMBWGFI-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@](O)(CC(=O)O)C[C@@H](C)O2
InChIKey: NMHHNPWLUQHYRQ-XLKFXECMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.28, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.81
Compound (SMILES): CCC(=O)NCCc1cc[n+](C)c2ccc(OC)cc12.[I-]
InChIKey: SRFZNBFGOXDJQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 273.36, ALogP 1.74, HBA 2, HBD 1, PSA 42.21, QED 0.84
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21
InChIKey: QJSJCFHSACXKCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIKey: YAUXUMSQGNPGQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 374.44, ALogP 4.93, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccc3ccccc3c2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: DFOXHMIEIXQOGI-VSGBNLITSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.71, ALogP 3.44, HBA 4, HBD 4, PSA 131.62, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](Cc2ccccc2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: LVPYZGHMMIKQDG-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.65, ALogP 2.29, HBA 4, HBD 4, PSA 131.62, QED 0.19
Compound (SMILES): CC1(C)C[C@@](O)(CC(=O)O)c2c(ccc(Cl)c2Cl)O1
InChIKey: DNKZZHMXQUVUBS-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 305.16, ALogP 3.22, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CC1(C)C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIKey: BIVXDCSJKHPQJD-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 305.16, ALogP 3.22, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CCCCc1nn(CCCCCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JPWZETSNZSSAFU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.58, ALogP 3.93, HBA 8, HBD 2, PSA 131.58, QED 0.27
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: DJWBQMJYLVKFQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.37, ALogP 3.95, HBA 7, HBD 1, PSA 124.33, QED 0.5
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2c(N)ncnc21
InChIKey: OSYIMIXLSSLOOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: QDRHYWFULQVDMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.48, ALogP 5.9, HBA 5, HBD 1, PSA 65.96, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)C1CCCC[C@H]1C(=O)NC(C)(C)C
InChIKey: UBEGCQHZVJEZFE-KXCDBBNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 622.81, ALogP 3.86, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C2CCCCC2)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PQOPKORIBIGSBW-QVNPOUQNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1323.49
Compound (SMILES): CCCCc1nn(CCCCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LJMUWWAXOBQDQV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.55, ALogP 3.54, HBA 8, HBD 2, PSA 131.58, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIKey: WEQXZIBGHSXDLX-OUKLVGRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 586.68, ALogP 3.93, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Compound was tested for binding affinity against retinoic acid receptor using 5 nM of [3H]RA as a radioligand in baculovirus expressed receptor
Measurement: Kd = 556 nM (pChEMBL 6.25)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCCN(Cc1ccc([N+](=O)[O-])cc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: OQFVFESDHDATCZ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 354.45, ALogP 4.37, HBA 4, HBD 0, PSA 55.61, QED 0.55
Compound (SMILES): CCCC(=O)NCCc1ccnc2ccc(OC)cc12
InChIKey: QPFBTHDYEIPJKI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 272.35, ALogP 2.7, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCC(=O)NCCc1ccnc2ccc(OC)cc12
InChIKey: WLHMPDHUDHJZMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 258.32, ALogP 2.31, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CCCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIKey: LZSVQKMVJAGPCP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.65, ALogP 5.64, HBA 7, HBD 1, PSA 94.28, QED 0.23
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIKey: IOHYFLZQVQVKKW-HBFSDRIKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.51, ALogP 1.98, HBA 5, HBD 3, PSA 104.21, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCN(C)CC3)c2)cc1
InChIKey: NWLVAXXEZKFLHY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.66, ALogP 3.84, HBA 9, HBD 1, PSA 89.93, QED 0.29
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCOCC3)c2)cc1
InChIKey: OEMNPEMEFUYQJO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.62, ALogP 3.92, HBA 9, HBD 1, PSA 95.92, QED 0.29
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCS(=O)(=O)[O-])c2)cc1.[Na+]
InChIKey: CTMMTLVGWZDCAD-UHFFFAOYSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 614.63, ALogP 3.5, HBA 11, HBD 2, PSA 156.28, QED 0.17
Compound (SMILES): CC1(C)C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])ccc2O1
InChIKey: BKRDNNYPPJENDC-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.26, ALogP 1.82, HBA 5, HBD 2, PSA 109.9, QED 0.65
Compound (SMILES): O=C1N(CC2CC2)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N1CC1CC1
InChIKey: DQHWWSRQFWBYKQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 534.7, ALogP 5.79, HBA 3, HBD 2, PSA 64.01, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CN)C(C)C.O=C(O)C(F)(F)F
InChIKey: AGXOUSAAROSWQM-HBSNOMOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.58, ALogP 2.23, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)OC(C)(C)C)C(C)C
InChIKey: UMGDIHRNJBHDIA-FKBYEOEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 596.67, ALogP 3.66, HBA 7, HBD 3, PSA 143.14, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)OC(C)(C)C)C(C)C
InChIKey: OYJZSPLYYZCPMQ-VABKMULXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 610.7, ALogP 3.8, HBA 7, HBD 3, PSA 143.14, QED 0.33
Compound (SMILES): NC[C@H]1CCC[C@@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-BBANNHEPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
InChIKey: VXOVWUYDWPEXBD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 566.7, ALogP 5.09, HBA 5, HBD 2, PSA 82.47, QED 0.28
Compound (SMILES): CSc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(SC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
InChIKey: UNUPWGPCVBPXQE-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 598.83, ALogP 6.51, HBA 5, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(-n4c(C)ccc4C)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1
InChIKey: BKANMADPUXSPMK-QHQGJXSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 692.9, ALogP 7.88, HBA 5, HBD 2, PSA 73.87, QED 0.15
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: WFENTJXFRAVXHY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 249.37, ALogP 3.81, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: VMZBKTOJOWBBSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.47, ALogP 5.46, HBA 6, HBD 1, PSA 89.75, QED 0.5
Compound (SMILES): CCCCc1nn(CCCCC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BQUFIDVGYDHRKS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 489.58, ALogP 3.63, HBA 9, HBD 1, PSA 120.58, QED 0.24
Compound (SMILES): CCCCc1nn(CC(=O)OC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RCYCINKURMNXAA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.58, ALogP 3.62, HBA 9, HBD 1, PSA 120.58, QED 0.36
Compound (SMILES): CCCN(Cc1ccco1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: WAKZRNAHRQKOQJ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 299.41, ALogP 4.06, HBA 3, HBD 0, PSA 25.61, QED 0.8
Compound (SMILES): COc1cccc2c1CC[C@@H](NCc1ccccc1)C2
InChIKey: OZFLGQHJVWSALN-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 267.37, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: GBOQNJBEBJYCQR-ZNZIZOMTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 446.59, ALogP 4.34, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CN(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: DUCKBKPGQGRFPF-JZWVFAODSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.56, ALogP 1.78, HBA 6, HBD 3, PSA 121.44, QED 0.41
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2Cl)c1)C(F)(F)F
InChIKey: KEYWFGQIWUCOPC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.86, ALogP 7.3, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(CC3CC3)C(=O)N2CC2CC2)cc1
InChIKey: RUWNNMYCDLXNBR-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 494.63, ALogP 3.51, HBA 5, HBD 2, PSA 82.47, QED 0.53
Compound (SMILES): C=C(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NS(=O)(=O)c1cnc2ccccc2c1)C(=O)NC
InChIKey: OFANUSGQFXDCIS-ZODMCCGTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.67, ALogP 3.93, HBA 5, HBD 3, PSA 108.39, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CC2)CC(=O)c2ccccc23)C1=O
InChIKey: IAHIONUYCNVLIZ-DHIUTWEWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.68, ALogP 2.66, HBA 5, HBD 4, PSA 148.69, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(C=Cc4ccccc43)CC2)C1=O
InChIKey: IWWFHDRZZLWBNU-DNQXCXABSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.68, ALogP 3.1, HBA 4, HBD 4, PSA 131.62, QED 0.18
Compound (SMILES): COc1ccc2nccc(CCNC(C)=O)c2c1
InChIKey: XFMITTLNJFUKHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by displacement of [125I]iodomelatonin stably expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(O)C[C@@]1(O)c2cc(F)ccc2O[C@@H]2CCC[C@@H]21
InChIKey: FIVGSIQLRZZSLN-PXWWUCIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.27, ALogP 2.05, HBA 3, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): CC1(C)C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1
InChIKey: VNRSGNJBNYPGNI-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 254.26, ALogP 2.05, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIKey: RJYDXKPBHUYLOM-VABKMULXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 610.7, ALogP 3.31, HBA 7, HBD 3, PSA 143.14, QED 0.33
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: BZGNSHZZBYWLGG-UCFCWBNQSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.57, ALogP 3.13, HBA 5, HBD 3, PSA 104.21, QED 0.44
Compound (SMILES): CCCCc1nn(CC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RGLJSZWMSYPTER-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.47, ALogP 2.37, HBA 8, HBD 2, PSA 131.58, QED 0.41
Compound (SMILES): CCCN(Cc1ccc(F)cc1)[C@@H]1CCc2c(cccc2OC)C1
InChIKey: NBGVZXIBORQZMS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from human dopamine D2A receptors expressed in LtK cells
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.44, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)CCC(=O)NC(C)(C)C
InChIKey: XIVGMNMHSPSAPS-OARDWFSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 568.72, ALogP 2.84, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)C[C@H](C(=O)NC(C)(C)C)C(C)(C)C
InChIKey: GAAOWWZYXBJCRW-UONLKORASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 624.82, ALogP 4.11, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CN1CCN(C(=O)C(CCC(C)(C)F)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)CC1
InChIKey: KMPGACBMQUFFOJ-IYNMMGGUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 549.69, ALogP 3.64, HBA 6, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3Cl)cnc2n1
InChIKey: WYEXLNALRGCGSR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory concentration against human dihydrofolate reductase(DHFR)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 642.46, ALogP 2.59, HBA 11, HBD 7, PSA 248.43, QED 0.11
Compound (SMILES): CC(C)O/C(=C\n1cncn1)c1ccc(F)cc1F
InChIKey: DOPSRBWGGYPQNB-MLPAPPSSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 265.26, ALogP 2.94, HBA 4, HBD 0, PSA 39.94, QED 0.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(N)=O)NC1=O
InChIKey: HARCHSZEXNNVMF-YAFRBUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 975.21, ALogP 0.31, HBA 13, HBD 12, PSA 325.98, QED 0.06
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@@H](C(N)=O)NC1=O
InChIKey: UNBDFPKZSFMPQB-FZZKYORTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 961.18, ALogP -0.08, HBA 13, HBD 12, PSA 325.98, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: XIJALVRTLDVCSP-KCLFFFBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1115.35
Compound (SMILES): Clc1ccc(/C(=C/n2cnnn2)OCc2ccccc2)c(Cl)c1
InChIKey: ABVXVPZILYLGMQ-SXGWCWSVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 347.21, ALogP 4.15, HBA 5, HBD 0, PSA 52.83, QED 0.65
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12
InChIKey: BBVMPGURWSGTFX-YNJKOYDBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(F)c2)c1)C(F)(F)F
InChIKey: OLUWBAQDFCJJLR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: YVERQXIEPUPSEH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.35, ALogP 1.72, HBA 5, HBD 0, PSA 98.55, QED 0.79
Compound (SMILES): O=C(NCC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ARNGHJQKGZGVCU-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.43, ALogP 2.43, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): O=C(NCCC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: YDUYOCIXWLWORE-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.45, ALogP 2.82, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): Oc1nc(-c2cccnc2)sc1-c1ccccc1
InChIKey: NUIQGOIIFWLRQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.31, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(N)=O
InChIKey: VRTGZHRDYAGPBI-QDSKXPNFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.6, ALogP 4.2, HBA 4, HBD 3, PSA 105.31, QED 0.52
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2c1CCCC2
InChIKey: VHPPSROXTVQXDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.42, ALogP 3.43, HBA 6, HBD 1, PSA 85.08, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)[C@H](CC(=O)NC(C)(C)C)C(C)(C)C
InChIKey: UPWOUZDRKCEYPI-XPMOVWHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.82, ALogP 4.11, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1
InChIKey: VJCYEMZLQZXBRH-HKBOAZHASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 397.52, ALogP 2.58, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
InChIKey: FVWVHOJXYUIRKO-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 524.57, ALogP 1.88, HBA 6, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): Oc1ccc2c(c1)C1CCCN(CCc3ccccc3)C1CC2
InChIKey: CEGKVZBKRKDYNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XSTKTMFJIRQIMS-SANMLTNESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.63, ALogP 3.7, HBA 3, HBD 4, PSA 103.25, QED 0.37
Compound (SMILES): CC(C)O/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: AZGZZCSYRASLDM-MLPAPPSSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGlu2 expressed in CHO cells assessed as inhibition of (1S,3R)-ACPD-stimulated GTPgammaS binding
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.17, ALogP 3.97, HBA 4, HBD 0, PSA 39.94, QED 0.8
Compound (SMILES): CCCCO/C(=C\n1ncnn1)c1ccc(Cl)cc1
InChIKey: KUVSMUPNINYCGZ-LCYFTJDESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 278.74, ALogP 3.1, HBA 5, HBD 0, PSA 52.83, QED 0.6
Compound (SMILES): Clc1ccc(/C(=C/n2cncn2)OC2CCCC2)c(Cl)c1
InChIKey: HVOGTXUMRHCNEQ-NVNXTCNLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 10 uM 1S, 3R-ACPD stimulated GTP gamma 35S binding to rat mGluR2 expressed in CHO cells
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 324.21, ALogP 4.5, HBA 4, HBD 0, PSA 39.94, QED 0.78
Compound (SMILES): O=C(O)C[C@]1(O)CCOc2ccc(F)cc21
InChIKey: MDDBGPBRLJNBDZ-LLVKDONJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 226.2, ALogP 1.27, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(OCc3ccccc3)cc2O1
InChIKey: MZAPNXXFUXSRII-CWTRNNRKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.81, ALogP 3.75, HBA 4, HBD 2, PSA 75.99, QED 0.85
Compound (SMILES): O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIKey: HAUGRYOERYOXHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 214.18, ALogP 0.16, HBA 4, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: QKGHUFUQSNVFSH-DSBYRVASSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.56, ALogP 3.07, HBA 5, HBD 3, PSA 118.2, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: BIEYEERCTNKSDH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.36, ALogP 1.85, HBA 5, HBD 0, PSA 83.99, QED 0.79
Compound (SMILES): Cc1cc(C)cc(COCC(N)Cc2ccccc2)c1
InChIKey: DZQBGZPXSVUSTJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1C(C)C
InChIKey: WGWSYTYHRXDLLS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.52, ALogP 8.08, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCCC(=O)O)c2)cc1
InChIKey: PHPQCIBIIVOPOY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 592.6, ALogP 4.47, HBA 10, HBD 2, PSA 139.21, QED 0.21
Compound (SMILES): Cc1cc(C)cc(COCC(N)Cc2cccc3ccccc23)c1
InChIKey: WPIIEURLXPCWTN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 319.45, ALogP 4.54, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)NC1CN2CCC1CC2
InChIKey: JUXAVSAMVBLDKO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at GHSR in Wistar rat pituitary gland cells assessed as induction of GH release by RIA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.7, ALogP 3.98, HBA 3, HBD 3, PSA 80.47, QED 0.47
Compound (SMILES): Cc1cc(C)cc(COCC(N)C2c3ccccc3CCc3ccccc32)c1
InChIKey: LBBONNCWIYRZAZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity of compound was determined from inhibition of [125I]- substance P binding to the hNK1 receptor in CHO cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.52, ALogP 5.08, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)cc1
InChIKey: RPWGPUBKJDYNDR-UZLBHIALSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.4, ALogP 3.41, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: AMOUHXSQTRSDEO-UTKZUKDTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.42, ALogP 3.55, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2c1CCCC2
InChIKey: IMQKCRFXBQXONP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.23, ALogP 2.7, HBA 4, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccoc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccoc2)N1Cc1ccccc1
InChIKey: QCZIGGBDUSMTIJ-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 486.57, ALogP 4.25, HBA 5, HBD 2, PSA 90.29, QED 0.39
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc2ccccc2c1
InChIKey: XJESDBIKXJQLPB-COPCDDAFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 413.56, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(CN1CCOCC1)n2C1CCCC1
InChIKey: ZSGNCHLJBWLFSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 469.59, ALogP 5.42, HBA 7, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C
InChIKey: UPWOUZDRKCEYPI-UONLKORASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 624.82, ALogP 4.11, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): O=C(O)C[C@]1(O)C[C@@H](C(=O)c2ccc(Cl)c(Cl)c2)Oc2ccc(F)cc21
InChIKey: YIPHYLXMOIMFEE-MAUKXSAKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.2, ALogP 3.83, HBA 4, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cncc2ccccc12
InChIKey: UXSUYSVWJGSWPS-ZODMCCGTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 binding to C-C chemokine receptor type 1
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.58, ALogP 3.74, HBA 4, HBD 3, PSA 91.32, QED 0.44