lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: QMKIWWSSEBBOLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.51, ALogP 4.23, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): CC(O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIKey: YECZKKACMOWMFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.28, ALogP 6.4, HBA 4, HBD 2, PSA 79.16, QED 0.26
Compound (SMILES): COc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: QLKCCYTUPSTQSQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.43, ALogP 2.95, HBA 6, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): C#Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: IRAOXMKCUWMVDP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.42, ALogP 2.92, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)C2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HRVPJHUWDWAYIR-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.53, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.47
Compound (SMILES): C#CCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBORGMSDUOEDQD-VDTXGSSASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: VQFQDVUTAWAJAQ-JZRMPFOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 759.85, ALogP 7.65, HBA 10, HBD 1, PSA 147.44, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: KJOANZNFLRTLOF-NOOCESJUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 683.75, ALogP 5.91, HBA 10, HBD 1, PSA 147.44, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Cl)cc2[nH]1
InChIKey: RLPOXPBCQLSXLT-LBPRGKRZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.85, ALogP 2.97, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2scc(Cl)c2[nH]1
InChIKey: UFQLRQXDYQQIQF-LBPRGKRZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.85, ALogP 2.97, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: VKCFTTCFIPFHON-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.43, ALogP 2.76, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: VTMJLFSAQVGRBC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 325.42, ALogP 2.51, HBA 4, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): COCCOCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZMWRJNLVIJIQHW-WJYAXBTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.58, ALogP 3.03, HBA 10, HBD 0, PSA 127.57, QED 0.27
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Br)c(Br)c2[nH]1
InChIKey: BNMZOJKJQCIHPW-LBPRGKRZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.23, ALogP 4.18, HBA 3, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: SXGXDDJDYSJBLC-LBPRGKRZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.33, ALogP 3.97, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): c1ccc(CCCN2CCC(CNc3ncccn3)CC2)cc1
InChIKey: KBDDVRGQXURSDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 310.45, ALogP 3.23, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): O=C1C(Cc2ccccc2)CCN1C1CCCCC1
InChIKey: DGGDICYTCJZLPW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 257.38, ALogP 3.41, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1
InChIKey: ONULPHDPVIOHSN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 309.33, ALogP 2.12, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): COc1ccc(-c2c(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
InChIKey: LINUGMFIDAUGBH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 632.58, ALogP 7.52, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12
InChIKey: WMTONJUBNSRUDJ-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 587.72, ALogP 4.55, HBA 8, HBD 4, PSA 144.49, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1c(-c2ccc(OC)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIKey: RRLTYQDNNRNQPH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of Fluormone from PPAR gamma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.62, ALogP 6.29, HBA 7, HBD 1, PSA 103.7, QED 0.2
Compound (SMILES): COCCOCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZMWRJNLVIJIQHW-NASKUFFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.58, ALogP 3.03, HBA 10, HBD 0, PSA 127.57, QED 0.27
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: IRIMJUKDLITWGI-OHXPWCTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 697.78, ALogP 6.3, HBA 10, HBD 1, PSA 147.44, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)C(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UWTVJBIAAMTILF-IUULTOCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 711.81, ALogP 6.64, HBA 10, HBD 0, PSA 138.65, QED 0.18
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2sc(Br)c(Br)c2n1C
InChIKey: MGOFAXWXSKEMNA-LBPRGKRZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.25, ALogP 4.19, HBA 4, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1cc2sc(Br)c(Br)c2[nH]1
InChIKey: MKMOJTIDQRJACE-ZDUSSCGKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.26, ALogP 4.53, HBA 3, HBD 1, PSA 56.41, QED 0.55
Compound (SMILES): N#C/N=C(\NCc1ccccc1)NN1CCC(CNc2ncccn2)CC1
InChIKey: ZDRPBJDDRMAOKL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.46, ALogP 1.73, HBA 6, HBD 3, PSA 101.26, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cccnc2c1O
InChIKey: JYIAZVFJRYLCBH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1ccc2cccnc2c1O
InChIKey: WLIOHDAQCIPKEZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.22, ALogP 0.75, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): N#CCNC(=O)c1ccc2cccnc2c1O
InChIKey: DIQXIUFAVFBGGS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 227.22, ALogP 1.19, HBA 4, HBD 2, PSA 86.01, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cccnc2c1O
InChIKey: BMYUTWKKELIBCE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 278.31, ALogP 2.87, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: VIXSCUOQQOJRRG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.26, ALogP 3.83, HBA 3, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: LJAHIGGEXIWVJG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.81, ALogP 3.18, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): Cc1ccc(COC(=O)N2CCC(Nc3ncccn3)CC2)cc1
InChIKey: UCWDXVNBJQGZMP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 326.4, ALogP 3, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): Cc1ccc(CC(=O)N2CCC(CCNc3ncccn3)CC2)cc1
InChIKey: VSSRALNHWPBCRX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 338.46, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(-c3ccccc3)ccc2n1
InChIKey: KCHQDJGCZCIPSR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.3, ALogP 1.82, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: QIFUPBCEXIGQPL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.74, ALogP 2.47, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3cccnc3c2O)cc1
InChIKey: NOMODOYJJNGELG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: ACLPOFUIYHXBHE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 312.76, ALogP 3.52, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)c2ccc3cccnc3c2O)cc(OC)c1
InChIKey: KWOYJSZDYNHYCV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.36, ALogP 2.89, HBA 5, HBD 2, PSA 80.68, QED 0.75
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1cc2cc(Cl)sc2[nH]1
InChIKey: AZFSIXJWMGOBIS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 316.81, ALogP 3.78, HBA 2, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2cc(Cl)sc2[nH]1
InChIKey: LRHOLHTVXXSIMG-BXUZGUMPSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 332.81, ALogP 3.27, HBA 3, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: JATXYZPMRXZLHH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 351.26, ALogP 4.43, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1ccc(COC(=O)N2CCC(CN(C)c3ncccn3)CC2)cc1
InChIKey: IQPLYVYZAILDSZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.45, ALogP 3.27, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): Cc1ccc(COC(=O)N2CCC(COc3ncccn3)CC2)cc1
InChIKey: PPFNSHXKLMCXLU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.41, ALogP 3.21, HBA 5, HBD 0, PSA 64.55, QED 0.84
Compound (SMILES): O=C1C(Cc2ccccc2)CCN1[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YEQILGCMSYLJDM-SXEMINFMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 3.02, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CCc1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1
InChIKey: NIOHMSWIWOTHEC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 2.38, HBA 4, HBD 2, PSA 83.7, QED 0.75
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1ccc2cccnc2c1
InChIKey: YDJZTJCPXFSBAS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 298.29, ALogP 3.44, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(OCc1ccccc1)c1ccc2cccnc2c1O
InChIKey: VTKLTCBQBQIVKU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 279.3, ALogP 3.3, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cccnc2c1O
InChIKey: IVENPQBWTQDKOW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: UYGMKKAFEMEBKS-YMTOWFKASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.26, ALogP 3.92, HBA 3, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): O=C(N[C@@H]1Cc2ccc(F)cc2[C@H]1O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: LKYXKTBZJHVQIR-YMTOWFKASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.25, ALogP 4.06, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): O=C(N[C@@H]1Cc2ccc(Cl)cc2[C@H]1O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: ZJKYLXGKLWYTAJ-YMTOWFKASA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.7, ALogP 4.58, HBA 3, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2cccnc2c1O
InChIKey: JOKUXCUTGANOIB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 332.28, ALogP 4.21, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc3cccnc3c2O)cc1
InChIKey: JMWBKAUZVALSTD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 289.29, ALogP 3.06, HBA 4, HBD 2, PSA 86.01, QED 0.76
Compound (SMILES): N#Cc1cccc(NC(=O)c2ccc3cccnc3c2O)c1
InChIKey: YLHFCOKUBDGYPU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 289.29, ALogP 3.06, HBA 4, HBD 2, PSA 86.01, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1
InChIKey: LDGHTELTCNTBIY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.43, ALogP 4.15, HBA 3, HBD 1, PSA 58.22, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1
InChIKey: XPCZIKKRDXJCCS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.32, ALogP 1.82, HBA 5, HBD 2, PSA 92.93, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)cc1
InChIKey: XRBXQTRAGQPFCM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.32, ALogP 0.91, HBA 5, HBD 3, PSA 126.79, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(-c3ccc(F)cc3)ccc2n1
InChIKey: KCCMWTLQRVXJJA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.29, ALogP 1.95, HBA 4, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2cccnc2c1O
InChIKey: UHQXTAMAQWEISF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 265.27, ALogP 2.59, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3cccnc3c2O)cc1
InChIKey: MPTGDRSYLYMCIF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 2.98, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2ccc3cccnc3c2O)cc(OC)c1
InChIKey: VQXNPJSHEOWPKK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.34, ALogP 3.21, HBA 5, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
InChIKey: OOIJMSVOEKAGEL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
InChIKey: BKWXCVZIALOBBS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cccnc2)CC1
InChIKey: FMAJVYNCYIOPMK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](N1CCC(Cc4ccccc4)C1=O)C(C3)C2
InChIKey: GRPWDRHUGPCUBI-MMSGYNQISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.48, ALogP 2.76, HBA 2, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(-c3ccc4ccccc4c3)ccc2n1
InChIKey: CTVKMWITIJYQDW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 345.36, ALogP 2.97, HBA 4, HBD 2, PSA 83.7, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2cccnc2c1O
InChIKey: VWESFKHBVKEKJC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 292.34, ALogP 2.91, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2cccnc2c1O
InChIKey: YMLLUHMVPHPECU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.78, ALogP 3.57, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3cccnc3c2O)cc1
InChIKey: TVFYZYXFMWSNAX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.36, ALogP 2.92, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cnccn2)CC1
InChIKey: KDHKDFONLOHKCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: RBKBGIONDAWNLO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1
InChIKey: WOIDDZSLDVWACJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 331.44, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)c2cccc(F)c2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: POPODWDZTOFGKI-FJVUIBOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 526.56, ALogP 4.82, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: SXUNQHTVYPLZQT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.83, ALogP 4.66, HBA 3, HBD 2, PSA 70.16, QED 0.46
Compound (SMILES): CCc1ccc(CCNC(=O)c2ccc3cccnc3c2O)cc1
InChIKey: WTEJWTNFQGMZOU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 320.39, ALogP 3.48, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
InChIKey: JRLRJUXCVXQXRI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.43, ALogP 3, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: CZRBQYYJVSDHMY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.43, ALogP 2.98, HBA 5, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
InChIKey: YCMQHZLCRNKFNN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(F)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HEOHVLINLUUWQE-FJVUIBOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 526.56, ALogP 4.82, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIKey: KHSCYOFDKADJDJ-NQLMQOPMSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.38, ALogP 1.06, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): O=C(OC1Cc2ccccc2C1)N1CCC(CNc2ncccn2)CC1
InChIKey: BGFSOIDVHVYBNO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.44, ALogP 2.9, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): O=C(OCc1ccccc1F)N1CCC(CNc2ncccn2)CC1
InChIKey: TXPXZBKJODPCTK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.39, ALogP 3.08, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccc(C)cc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: BKDQLXDEOLDHHY-KLKKBBNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine binding from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.59, ALogP 4.99, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): CC(O)(CSc1ccc(N)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: ZWDNIXNZCPRJBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.85, ALogP 5.42, HBA 3, HBD 3, PSA 62.04, QED 0.4
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIKey: VWJYWGYJIDQUEG-UWRPYMCXSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 Mur A in presence of UNAG
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): O=C(OCc1cccc(F)c1)N1CCC(CNc2ncccn2)CC1
InChIKey: URHIENDQMYJNAW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.39, ALogP 3.08, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): O=C(OCc1ccc(F)cc1)N1CCC(CNc2ncccn2)CC1
InChIKey: VENXXTPWWLYJQA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 344.39, ALogP 3.08, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CCc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@H](C)CC(=O)O)cc2)c1=O
InChIKey: SUJIFZABSRZWCR-JOCHJYFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 523.63, ALogP 6.66, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(C(C)=O)c1
InChIKey: KHIUUVSTTUGPRZ-CUNXSJBXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 497.61, ALogP 4.45, HBA 5, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(C(C)=O)c1
InChIKey: ZSHFBVRJUAGORQ-FIPFOOKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 511.64, ALogP 4.84, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CCC(N3CC(COc4ccc(C#N)cn4)C(C)(C)C3=O)CC[C@@H]21
InChIKey: WQKGQPVBVCVYEK-IZHWVNFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.53, ALogP 3.18, HBA 6, HBD 0, PSA 92.52, QED 0.65
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)NCC(=O)O)cn3c2)c1
InChIKey: ZOWUQBZETYDDTP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.32, ALogP 1.82, HBA 5, HBD 2, PSA 92.93, QED 0.75
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)c(C)c1
InChIKey: BTYSVIBSJVRJTA-OAQYLSRUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: FTVCCHUPUJEUIW-FIPFOOKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 509.62, ALogP 5.04, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(N)=O)cc(C(C)=O)c1
InChIKey: BRTWZDQCGNRNRK-LVXARBLLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 510.61, ALogP 3.94, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CC1(C)C(=O)N(C2CCCN(C(N)=O)CC2)CC1COc1ccc(C#N)cn1
InChIKey: UKNWZRZVWPLGHS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.47, ALogP 1.75, HBA 5, HBD 1, PSA 112.55, QED 0.85
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-VRYLTXLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C(C)C
InChIKey: CFTAOGKUPPQDSX-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 539.63, ALogP 6.36, HBA 5, HBD 3, PSA 109.66, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1Cl
InChIKey: PUJRKGKDIKCRSV-HXUWFJFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(C(C)=O)c1
InChIKey: VCYYAUWOLSKMPO-CUNXSJBXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 499.6, ALogP 5.43, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): C#CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: MOOPIJCZPWGNKW-FIPFOOKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.61, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1cn2cc(NC(=O)c3cccc(Cl)c3)ccc2n1
InChIKey: ZMNDWVKWTURSRA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.77, ALogP 2.05, HBA 5, HBD 3, PSA 112.8, QED 0.63
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1OC
InChIKey: ZGVUZPIYOSOTEU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 527.58, ALogP 5.24, HBA 6, HBD 3, PSA 118.89, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@H](C)CC(=O)O)cc3)c2=O)cc1C
InChIKey: YDWZFLXHAFVVPG-OAQYLSRUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.61, ALogP 6.4, HBA 4, HBD 3, PSA 100.43, QED 0.26
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(C(C)=O)c1
InChIKey: VMQXOMTZSIHVEX-LVXARBLLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 517.59, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)CC1COc1ccc(C#N)cn1
InChIKey: RIECCHAKVDPPHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 2.39, HBA 5, HBD 1, PSA 109.31, QED 0.82
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1Br
InChIKey: OHOJPZUGJPTYSY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 576.45, ALogP 6, HBA 5, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc([C@@H](C)CC(=O)O)cc3)c2=O)c(Cl)c1
InChIKey: ZSKXPSIETQZQJF-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.02, ALogP 6.75, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)(F)F)cc(C(C)=O)c1
InChIKey: AKEDNWBVXPATHJ-LVXARBLLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 535.58, ALogP 6.02, HBA 4, HBD 2, PSA 78.51, QED 0.22
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(C)=O)cc(C(C)=O)c1
InChIKey: ZZJGNQRWIXQQDJ-CUNXSJBXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 495.6, ALogP 5, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2cncn2)cc1
InChIKey: NQCWDFHXAMUWTF-HCGXBOKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 463.58, ALogP 2.81, HBA 6, HBD 1, PSA 103.34, QED 0.71
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2ccnc2)cc1
InChIKey: AVSHDHHSWZFVQY-JTBBFVBSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.59, ALogP 3.42, HBA 5, HBD 1, PSA 90.45, QED 0.71
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1NC(C)=O
InChIKey: YEJVFAXMJIJZFP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 554.6, ALogP 5.19, HBA 6, HBD 4, PSA 138.76, QED 0.21
Compound (SMILES): CCOc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@@H](C)CC(=O)O)cc2)c1=O
InChIKey: JEBRWBXEAHSNTF-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.63, ALogP 6.49, HBA 5, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: SOCOFADTVIPCCY-CUNXSJBXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 509.62, ALogP 5.39, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(=N)N)cc(C(C)=O)c1
InChIKey: FVWTYUWMRRCCPG-CPJSRVTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.6, ALogP 4.35, HBA 4, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](/C(N)=N/O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: UZCSLSQPVOHMEK-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.53, ALogP 3.91, HBA 5, HBD 2, PSA 101.04, QED 0.29
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(=N)N)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: DIFGDVMRNDYUGR-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 2, PSA 92.3, QED 0.51
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cccc(C)c1C
InChIKey: KOFUXMOAHAJCQT-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.61, ALogP 5.85, HBA 5, HBD 3, PSA 109.66, QED 0.25
Compound (SMILES): CCc1cc(NC(=O)Nc2ccccc2C)ccc1-c1cccn(Cc2ccc([C@@H](C)CC(=O)O)cc2)c1=O
InChIKey: SUJIFZABSRZWCR-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 523.63, ALogP 6.66, HBA 4, HBD 3, PSA 100.43, QED 0.23
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-PZJWPPBQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](c2nnn[nH]2)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: JIPIIKUPMSVLEL-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 490.53, ALogP 3.62, HBA 6, HBD 1, PSA 96.89, QED 0.69