lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: ARSYJYRZNBRPGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 394.56, ALogP 3.59, HBA 4, HBD 0, PSA 31.72, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: UAGNEWBWVBPDDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCCC[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: PDBXRGUGLTUAAD-ABPOPGQRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.54, ALogP 4.5, HBA 4, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): CCCCCCCC(F)(F)C(=O)C(F)(F)F
InChIKey: QNQITXCXUKBZRB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 246.22, ALogP 4.11, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2o1
InChIKey: YUEWUJHHFXPSJH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in COS-1 cells was determined
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 505.57, ALogP 6.86, HBA 4, HBD 2, PSA 88.77, QED 0.2
Compound (SMILES): Cc1cc(C(=O)c2ccccc2C)ccc1Nc1ccccc1N
InChIKey: ZTCSEBJFMIAPGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 316.4, ALogP 4.86, HBA 3, HBD 2, PSA 55.12, QED 0.53
Compound (SMILES): CN1CCN(CCCNC(=O)CCCCC2=C(CCCCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: KAAAJMRKMTVGNC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 652.88, ALogP 2.7, HBA 9, HBD 3, PSA 125.53, QED 0.21
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: RVBZGCNWUPXVNG-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 454.56, ALogP 5.94, HBA 4, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): CC(C)c1sc(-c2ccccc2)c(-c2ccccc2F)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: SNWLFBLAXVPKNH-FEAXRLLYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Tested in vitro for the HMG-CoA reductase inhibitory activity in a microsomal preparation
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 454.56, ALogP 5.94, HBA 4, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): COc1ccc(CC(C(=O)O)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: LSMUPOVKKKWVFN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.57, ALogP 4.43, HBA 7, HBD 1, PSA 86.69, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: DFWKGWAWWMFKQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 410.56, ALogP 3.26, HBA 5, HBD 0, PSA 40.95, QED 0.7
Compound (SMILES): CCOC(=O)CN(Cc1cc2c(cc1Cl)OCO2)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: YSQNFUZYFQIYNK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 435.86, ALogP 2.84, HBA 7, HBD 2, PSA 105.53, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: ODMHGYCMTWTSGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.51, ALogP 2.48, HBA 5, HBD 0, PSA 40.95, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)n2C)CC1
InChIKey: UFHCMLOWPCFQMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 396.54, ALogP 2.87, HBA 5, HBD 0, PSA 40.95, QED 0.72
Compound (SMILES): CCCCCCOCC(=O)C(F)(F)F
InChIKey: LYFHIZKUSAXSSM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 212.21, ALogP 2.71, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(O)C(Cc1ccc(O)cc1)N(Cc1cc2c(cc1Cl)OCO2)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: OZWVZJFALLZMEJ-XBXARRHUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 523.93, ALogP 4.24, HBA 7, HBD 2, PSA 114.76, QED 0.42
Compound (SMILES): CN1CCN(CCCNC(=O)CCCCCC2=C(CCCCCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: DBLAAUCCCYMOJJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 680.93, ALogP 3.48, HBA 9, HBD 3, PSA 125.53, QED 0.18
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCc1ccc(Cl)cc1
InChIKey: HFJCSZXFFXTZEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.75, ALogP 3.01, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)CCCCC1=C(CCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ZIWFTCLAYMWLOK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.39, ALogP 3.65, HBA 4, HBD 2, PSA 108.74, QED 0.62
Compound (SMILES): O=C(O)CCCC1=C(CCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: VIURQQISIBHOBQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.34, ALogP 2.87, HBA 4, HBD 2, PSA 108.74, QED 0.76
Compound (SMILES): N=c1cc2c(nn1CCCCCCCCCCC(=O)N1CCN(c3ncccn3)CC1)-c1ccccc1CC2
InChIKey: ZRXBHWRFBQQEQP-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of Myosin Light Chain kinase (MLCK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.72, ALogP 4.78, HBA 7, HBD 1, PSA 91, QED 0.34
Compound (SMILES): O=C(O)CCC1=C(CCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: WVNRXPBPPCUYOA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.28, ALogP 2.09, HBA 4, HBD 2, PSA 108.74, QED 0.83
Compound (SMILES): CN1CCN(CCCNC(=O)CCCC2=C(CCCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: NPZMAWADALSHQD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 624.83, ALogP 1.92, HBA 9, HBD 3, PSA 125.53, QED 0.24
Compound (SMILES): CCCCCC[Se](=O)CC(C)=O
InChIKey: ATYSQAZWBVZWSB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 237.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-OAQYLSRUSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): COc1cc(C(=O)NCCc2ccc(O)cc2)cc(OC)c1OC
InChIKey: BDXVUHVCTDBAHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.37, ALogP 2.39, HBA 5, HBD 2, PSA 77.02, QED 0.81
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIKey: CUROVAUDQZGVJM-UVGOGCJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human kidney renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 686.85, ALogP -0.43, HBA 10, HBD 10, PSA 243.15, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: UWRGNXFDDJKACU-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: In vitro inhibition of beta-hematin formation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.04, ALogP 4.4, HBA 7, HBD 2, PSA 86.57, QED 0.22
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(OC)cc2)C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: WVZXEAKGHGVIBQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 4.52, HBA 4, HBD 2, PSA 91.86, QED 0.38
Compound (SMILES): COc1ccc(CN(Cc2cc(OC)cc(OC)c2)C(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: NTRUKEIEAATHAQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 451.52, ALogP 4.12, HBA 6, HBD 2, PSA 88.46, QED 0.45
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3C#N)CC2)ccc1CN1CCCC1=O
InChIKey: BOUFCEMVEPFIPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 2.34, HBA 5, HBD 0, PSA 55.51, QED 0.8
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3O)CC2)ccc1CN1CCCC1=O
InChIKey: YZSKSIBYNQHPBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.18, HBA 5, HBD 1, PSA 51.95, QED 0.88
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: COPHJFYYOYQDKU-FXXLRVRCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 576.69, ALogP 4.61, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
InChIKey: DNLNHTHACYWSIA-PTJBKORSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 574.68, ALogP 4.39, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): CC(N[C@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIKey: HLBPRUWPRRRMCK-QUFPSDLASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 258.27, ALogP -0.49, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): CC1=C(CCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCC3=C(C)C(=O)c4cccc(O)c4C3=O)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: UGMIJMMYZNHHSO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 740.9, ALogP 4.94, HBA 10, HBD 4, PSA 173.42, QED 0.15
Compound (SMILES): CN1CCN(C(=O)CCCC2=C(CCCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: RLKFKUXKYAFMGB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 510.64, ALogP 1.96, HBA 7, HBD 1, PSA 101.47, QED 0.57
Compound (SMILES): O=CC(Cc1ccccc1)NC(CCc1ccccc1)C(=O)O
InChIKey: MFDOLMVGTJHCAM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) in venom of Bothrops jararaca
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.38, ALogP 2.47, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccc(Br)cc1
InChIKey: HEDXYNJEQKSNCE-AATRIKPKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 298.14, ALogP 1.75, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=C(O)CCC(=O)NCCc1ccc(Br)cc1
InChIKey: PDLUJTPPEBQYEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 300.15, ALogP 1.97, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIKey: QQBJZBQHKVLMGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.29, ALogP -1.01, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): COc1cccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)C(Cc2ccc(O)cc2)C(=O)O)c1
InChIKey: JPCIMUDELMCCFN-XYOKQWHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to bind with Endothelin A receptor competitively in the presence of (125 I) endothelin using receptor binding assay.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.5, ALogP 3.87, HBA 6, HBD 2, PSA 105.53, QED 0.45
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3Cl)CC2)ccc1CN1CCCC1=O
InChIKey: RIWSLMCCDAXDQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki > 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 386.93, ALogP 3.12, HBA 4, HBD 0, PSA 31.72, QED 0.79
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2o1
InChIKey: VTZAFBOWFLZDGB-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in COS-1 cells was determined
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.57, ALogP 6.86, HBA 4, HBD 2, PSA 88.77, QED 0.2
Compound (SMILES): CCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: MAGOHNFKWBKUKQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: In vitro inhibition of carboxylesterase in human liver microsomes.
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 260.28, ALogP 2.11, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2N)cc1Cl
InChIKey: HDCLCHNAEZNGNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.72, ALogP 5.97, HBA 3, HBD 2, PSA 55.12, QED 0.41
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)CCC(=O)O)Cc1ccccc1
InChIKey: GSYVDJLSYYQNDQ-KZNXXEMYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 590.72, ALogP 4.48, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: YHLBLXQXZYNNKM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.56, ALogP 3.89, HBA 5, HBD 3, PSA 115.73, QED 0.39
Compound (SMILES): CC1=C(CCCCC(=O)NCCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: ARLUBRHFIKAWOY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 685.82, ALogP 5.3, HBA 9, HBD 5, PSA 178.97, QED 0.12
Compound (SMILES): CC1=C(CCCCC(=O)NCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: LGLWLEOQBYIANQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 639.79, ALogP 5.5, HBA 7, HBD 3, PSA 138.51, QED 0.18
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(C(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: FNDPANPRUZFNOG-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 493.59, ALogP 2.18, HBA 5, HBD 3, PSA 150.65, QED 0.34
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CCC(c2ccccc2)CC1
InChIKey: HLOKWYRRSDZWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 384.52, ALogP 5.46, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CCC(C2CCCCC2)CC1
InChIKey: NJSWEIBRISGFBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC1=C(CCCCCC(=O)NCCCNCCCNC(=O)CCCCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: BXWOVSOBFFJOEW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 667.85, ALogP 6.28, HBA 7, HBD 3, PSA 138.51, QED 0.14
Compound (SMILES): O=C(O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O
InChIKey: ZWHXNABGNKHSNF-HNSVSWJLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.48, ALogP 1.57, HBA 5, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(OC4CCN(C(C)=N)CC4)ccc32)cc2ccc(C(=N)N)cc21
InChIKey: YTHGWGKRZLUTAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.59, ALogP 3.71, HBA 6, HBD 3, PSA 120.66, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2cc3ccc(C(=N)N)cc3n2C)CC1
InChIKey: DDWMFVRLSGMQCQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.57, ALogP 3.23, HBA 6, HBD 3, PSA 120.66, QED 0.39
Compound (SMILES): CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: XVXCKHQWKUVAPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.28, ALogP -0.46, HBA 4, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YIXFYBYGKKXNGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): CSCCC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: WUOPUVMWZOMQOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 332.4, ALogP 0.27, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)ccc1CN1CCCC1=O
InChIKey: WDDZMYMPOOXFJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 386.93, ALogP 3.12, HBA 4, HBD 0, PSA 31.72, QED 0.79
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc3cc(-c4ccccc4OCCCC(=O)O)oc3c2)c2ccc(OC)cc2)cc1
InChIKey: YWWSOZJTTVIDTJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in COS-1 cells was determined
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.62, ALogP 6.88, HBA 6, HBD 2, PSA 107.23, QED 0.16
Compound (SMILES): CC(=O)Nc1ccccc1Nc1ccc(C(=O)c2ccccc2C)c(Cl)c1
InChIKey: AGDOBCPIYPQSIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.86, ALogP 5.58, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): CC1=C(CCC(=O)NCCCN2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O
InChIKey: XNSRPLZWJJGVSM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.49, ALogP 1.62, HBA 6, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccccc2N)cc1C
InChIKey: DROUGNYFAQIMFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.4, ALogP 4.86, HBA 3, HBD 2, PSA 55.12, QED 0.53
Compound (SMILES): CN1CCN(C(=O)CCCCC2=C(CCCCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1
InChIKey: YASVNLMLQYFCTQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 538.69, ALogP 2.74, HBA 7, HBD 1, PSA 101.47, QED 0.46
Compound (SMILES): C[C@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: JYZAMOIPPVMSMJ-WSWYWFPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 588.71, ALogP 4.26, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIKey: YECFTEONBCBTGK-CLJLJLNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.98, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: MECDCHFRZHLREI-WOJBJXKFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.43, ALogP 3.24, HBA 2, HBD 1, PSA 29.26, QED 0.94
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)cc2)CC1
InChIKey: STGHZZUKURHQKO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG potassium channel expressed in HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 493.63, ALogP 3.93, HBA 5, HBD 3, PSA 123.57, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GCBHWAQIGQVNSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.37, ALogP -1.5, HBA 6, HBD 5, PSA 192.96, QED 0.34
Compound (SMILES): CC1=C(NCCCN2CCN(CCCN)CC2)C(=O)c2ccccc2C1=O
InChIKey: ABKQKZVZNGCDFF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 370.5, ALogP 1.29, HBA 6, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): CC1=C(NCCCCN)C(=O)c2ccccc2C1=O
InChIKey: QDWWGQRCRCDPEX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 258.32, ALogP 1.67, HBA 4, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2c(O)cccc2C1=O
InChIKey: RGTJPNLLAQLTLC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.45, ALogP 4.17, HBA 5, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): CC1=C(CCCCNC(=O)OC(C)(C)C)C(=O)c2c(O)cccc2C1=O
InChIKey: FBCOVARLZYENPQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.42, ALogP 3.78, HBA 5, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CCCc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: PQUSXSDPIZDHLP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.51, ALogP 5.84, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)CCCc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: JLOGHKGHXSRQGG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.57, ALogP 5.04, HBA 5, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: QJLZHMAMAALUCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.49, ALogP 1.03, HBA 5, HBD 4, PSA 155.66, QED 0.4
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1F)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: WXSXDZAEOKNEAG-MQOBTFNZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.6, ALogP 4.2, HBA 4, HBD 4, PSA 103.45, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: AVLGSWUULUDTLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.37, ALogP 0.9, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
InChIKey: LEEJTINVSSJMDG-WIIYFNMSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 501.59, ALogP 3.1, HBA 6, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): O=C(NO)c1c(CCS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)ccc2ccccc12
InChIKey: QIVSFBKFALWRSY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.96, ALogP 5.3, HBA 4, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: CZEDOKHUOVLVMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 348.38, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4cc(C(=N)N)ccc4s3)S(C)(=O)=O)cc2)CC1
InChIKey: FKNVXAMPYUAYBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.66, ALogP 3.99, HBA 6, HBD 3, PSA 123.57, QED 0.33
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3cc4ccc(C(=N)N)cc4n3C)S(C)(=O)=O)cc2)CC1
InChIKey: UCJLZYHARBIVAX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 496.64, ALogP 3.27, HBA 6, HBD 3, PSA 128.5, QED 0.34
Compound (SMILES): O=C(O)CCCC(=O)NCCc1ccc(F)cc1
InChIKey: OURXGNZFSAQJLZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.27, ALogP 1.74, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCCc1ccc(F)cc1
InChIKey: VNLUDDTZBURVKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 287.29, ALogP 2.5, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccc(F)cc1
InChIKey: WUYOJGIZPBESMP-AATRIKPKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 237.23, ALogP 1.13, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(O)CCC(=O)NCCc1ccc(F)cc1
InChIKey: AFNLAUIIRFSHME-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig kidney aldose reductase (ALR2)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 239.25, ALogP 1.35, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCCc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: LULHALISEADZEE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 4.16, HBA 5, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: QFUASBJNVCIDLY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.54, ALogP 4.49, HBA 6, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)c2ccc(Nc3ccccc3N)cc2)c1
InChIKey: VDKRYSKRXSNRGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 302.38, ALogP 4.55, HBA 3, HBD 2, PSA 55.12, QED 0.55
Compound (SMILES): CC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIKey: DJWZYQPRHLAHAP-VAVYLYDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 543.71, ALogP 5.13, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIKey: QEFQOKYISLSUBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.44, ALogP 1.91, HBA 4, HBD 3, PSA 126.56, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: NUEZCLOSJLOBGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.38, ALogP 0.67, HBA 6, HBD 3, PSA 169.7, QED 0.46
Compound (SMILES): CC1=C(NCCCNCCCCNCCCNC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIKey: HWQQLHRSMYKCEU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 542.68, ALogP 3.61, HBA 8, HBD 4, PSA 116.4, QED 0.25
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: JEPPJTWOSHWDBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.62, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): COc1ccc(CC(NC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
InChIKey: JMWXSCIIXATHME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.41, ALogP 0.77, HBA 5, HBD 3, PSA 135.79, QED 0.65
Compound (SMILES): CC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIKey: PDEMRZMVJFKANU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.45, ALogP 4.47, HBA 4, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-LJQANCHMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: YAPXNEVCWKMAIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 386.56, ALogP 4.64, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1
InChIKey: JQKWVICASNBZKT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.48, ALogP 5.35, HBA 5, HBD 2, PSA 91.58, QED 0.22
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccccc3-c3cccc(C(=N)N)c3)S(C)(=O)=O)cc2)CC1
InChIKey: SAJZWUHSNFZVPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.67, ALogP 4.44, HBA 5, HBD 3, PSA 123.57, QED 0.3
Compound (SMILES): CC1=C(CCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O
InChIKey: WEHLXOIHSHUBKN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 3.69, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CC1=C(CCCCCC(=O)NCCCN2CCN(CCCNC(=O)CCCCCC3=C(C)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc2C1=O
InChIKey: AJTJWBNJZLMSBB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 736.95, ALogP 6.31, HBA 8, HBD 2, PSA 132.96, QED 0.15
Compound (SMILES): Nc1ccccc1Nc1ccc(C(=O)c2ccccc2-c2ccccc2)cc1
InChIKey: AWDLKMAFJRWGKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.45, ALogP 5.91, HBA 3, HBD 2, PSA 55.12, QED 0.34
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: PLQLDQSOTBCZMX-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.58, ALogP 4.89, HBA 3, HBD 3, PSA 83.22, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: QBCQPXMHHFJBQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.83, ALogP 1.41, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(Nc2ccccc2N)cc1Cl
InChIKey: MSXZXFPYTVQJIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.82, ALogP 5.21, HBA 3, HBD 2, PSA 55.12, QED 0.51
Compound (SMILES): CC1=C(N2CCN(CCCN(C)C)CC2)C(=O)c2ccccc2C1=O
InChIKey: VMDGMWAVABVYDW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 341.46, ALogP 1.91, HBA 5, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): Nc1nc(N)c(CCCN(C=O)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: KOOBXXUWGKUQCV-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition activity against Glycinamide ribonucleotide transformylase (GAR-TFase) against L cell
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 460.45, ALogP -0.01, HBA 9, HBD 6, PSA 222.06, QED 0.23
Compound (SMILES): CC1=C(NCCCNCCCN)C(=O)c2c(O)cccc2C1=O
InChIKey: VZBCRILOAGXJNE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.39, ALogP 0.96, HBA 6, HBD 4, PSA 104.45, QED 0.53
Compound (SMILES): CC1=C(NCCCNCCCCNCCCN)C(=O)c2c(O)cccc2C1=O
InChIKey: WUOSXIFGIGUEPI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.51, ALogP 1.33, HBA 7, HBD 5, PSA 116.48, QED 0.32
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1[C@@H](/N=C(/C)S)CC2
InChIKey: XFLUACCWASGIOF-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.65, ALogP 6.17, HBA 6, HBD 1, PSA 40.05, QED 0.2
Compound (SMILES): CO/N=C/C1=CCCN(C)C1
InChIKey: YMMXHEYLRHNXAB-RMKNXTFCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 154.21, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.44
Compound (SMILES): CC(C)(C)CC(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CC/N=C(S)/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: LODCZOSZILCEID-QKBPYJOQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity of compound for FK506 binding protein 12
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 819.98, ALogP 8.02, HBA 9, HBD 4, PSA 175.39, QED 0.04
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCC/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc(OC)c1OC
InChIKey: ITPXCSWNUVKWQN-ILECUTDGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity of compound for FK506 binding protein 12
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 811.87, ALogP 5.93, HBA 12, HBD 4, PSA 203.08, QED 0.03