lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3cc(C(F)(F)F)ccc3Cl)ccc2O1
InChIKey: SMCRKNZAMTWIDL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.86, ALogP 5.62, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: WMRSRBAGXHRVKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.92, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): O=C(C(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIKey: LKRFGEDFCXTMMZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 35176 nM (pChEMBL 4.449999809265137)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: DTKHPEUFGZLWTF-OYKWTTPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity against delta opioid receptor of mouse vas deferens assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 819.92, ALogP 1.63, HBA 11, HBD 9, PSA 302.73, QED 0.02
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration (1.5 mM) against human CYP450 1A2 dissolved in acetonitrile/methanol
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(F)(F)F)cc3Cl)ccc2O1
InChIKey: UBQQRAJQIMDDRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 444.83, ALogP 5.38, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1
InChIKey: ZMIXZCOYFOZFGM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.49, ALogP 4.07, HBA 6, HBD 1, PSA 71.17, QED 0.57
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(Br)c2c(O)cc(O)cc21
InChIKey: ARAVJEDSAIPJMV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.14, ALogP 3.26, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): CSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)cc(O)c21
InChIKey: UQDOACBQOXYBML-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.33, ALogP 3.23, HBA 5, HBD 3, PSA 77.76, QED 0.79
Compound (SMILES): CCC(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: RKTRYZSINZZDIZ-KSCSMHSMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.42, ALogP 1.49, HBA 4, HBD 2, PSA 99.22, QED 0.83
Compound (SMILES): c1ccc2c(CC[C@H]3CCC[C@@H](CCc4cccc5ccccc45)N3)cccc2c1
InChIKey: GIBBNBIFDMULGI-MKPDMIMOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-XZATXCMXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition constant for human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3Br)cc2C(=O)N(C)c2cccnc21
InChIKey: MDBXLJUIYJLGLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.35, ALogP 4.31, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): CC(C)[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccc(Br)cc2)cc1
InChIKey: VVVITPNTXIXVKW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: HJMXMWNMTNQTDK-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 374.44, ALogP 0.59, HBA 6, HBD 2, PSA 117.68, QED 0.69
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BOTQXVZWXJGWAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 1000-10000 nM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.22, ALogP 4.4, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): CCN1c2ncc(CCOc3ccc4c(C(=O)O)cccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: HLOSUWDSRKERIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): O=C(O)C1(C(F)(F)F)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: TZIWMCOVGUSGHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 498.8, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: RPOKXCAAPGZJKX-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.47, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: QJGWOQASKWIHQO-ZRAKIVDLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 2712 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.53, ALogP 2.4, HBA 5, HBD 1, PSA 99.66, QED 0.82
Compound (SMILES): CN(C)c1ccc(C2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YYFWMWSMLYGHCD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.86, ALogP 5.91, HBA 4, HBD 0, PSA 52.98, QED 0.43
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)NCc1ccccc1
InChIKey: GGFAOTAJDWCMLQ-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 300.36, ALogP 0.53, HBA 4, HBD 2, PSA 99.22, QED 0.83
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)c1
InChIKey: LQRPHHDGTPYXHT-XLIONFOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCN1C(=O)C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIKey: SFMSQWAOWRDRJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.78, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: UHVVWTZWBOSSCE-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.83, ALogP 5.11, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-HSYKDVHTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition constant for human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCC[C@H](Oc1ccc2ccccc2c1)C(=O)O
InChIKey: OMXNKDLNBLDNDT-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 244.29, ALogP 3.47, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2cc1OC
InChIKey: AWSNTTSKWKZQQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 3-5 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.2, ALogP 4.84, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BYJCHKAVUQQEQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 6.7-20 nM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.21, ALogP 4.94, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): CCCCCc1cc2c(N)ncnc2nc1-c1ccc(N(C)C)cc1
InChIKey: ILHQNMFCHYGZCS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.46, ALogP 4.07, HBA 5, HBD 1, PSA 67.93, QED 0.69
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21
InChIKey: IOAPPLGKQYAVIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 252.27, ALogP 3.22, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21
InChIKey: OVFXCANAVHBWGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 284.34, ALogP 3.53, HBA 4, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: NQYWUYPYYFALAI-SIHBAMTISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition constant for human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1N1CCN(C)CC1
InChIKey: HRFSIOJQIYPVAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.36, ALogP 4.7, HBA 6, HBD 2, PSA 73.39, QED 0.41
Compound (SMILES): CCC[C@@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: DXAZLKAOWFRAEW-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 318.8, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-GLDDHKADSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-AEKMKHNFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1C(Nc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GLDDBILAEOMQJI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.41, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): NC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: SDPJKYOUDICJGH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.26, ALogP 2.12, HBA 4, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): CC/N=C1/C(c2ccc(O)cc2)=C(O)c2cc(O)cc(O)c21
InChIKey: HSEJJVQDYADLME-VLGSPTGOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 297.31, ALogP 3.05, HBA 5, HBD 4, PSA 93.28, QED 0.69
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2c(O)cc(O)cc21
InChIKey: RVOVFKZJNLMQFA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 330.34, ALogP 3.96, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: UWMXSEPOOAWMGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 1000-5000 nM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.24, ALogP 3.56, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: VBXDUSMRNQVJRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 5-25 nM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.64, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): c1ccc2cc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5c4)N3)ccc2c1
InChIKey: WRVWWMVDMLSBEJ-ISILISOKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.57, ALogP 7.07, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ccccn2)CC1
InChIKey: QWHRQGMDSFDKJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 1.33, HBA 6, HBD 0, PSA 65.98, QED 0.42
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VAAWZLDCNFSXON-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CN(C)c1ccc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YYFWMWSMLYGHCD-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 508.86, ALogP 5.91, HBA 4, HBD 0, PSA 52.98, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1
InChIKey: VKBRZMNUYNOYGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.79, ALogP 6.19, HBA 3, HBD 0, PSA 49.74, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(CCO)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: QAAMJGGJVHEAAE-LUIZSJORSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 430.51, ALogP 0.74, HBA 7, HBD 2, PSA 129.12, QED 0.65
Compound (SMILES): CC(C)C(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: RXYQORMYEGIIIL-UBFHEZILSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.47, ALogP 1.6, HBA 4, HBD 2, PSA 99.22, QED 0.77
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ZWMSFNHMNBRVKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.92, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BTQHAWWINOTNQQ-QPWUGHHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.48, ALogP 2.7, HBA 5, HBD 1, PSA 95.69, QED 0.87
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: KZFWFFCAGSLUEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.45, ALogP 3.54, HBA 6, HBD 1, PSA 95.86, QED 0.65
Compound (SMILES): CN1[C@@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-JNQSZTNGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CCC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: KTROZCSOTWUOOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.53, ALogP 4.17, HBA 6, HBD 1, PSA 95.86, QED 0.54
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: AJURAEJVSNFUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CC1CC(c2ccc(Cl)c(Cl)c2)=NN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OVNWHRHFWJKTER-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.72, ALogP 4.83, HBA 3, HBD 0, PSA 49.74, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccsc2)cc1
InChIKey: OZPATYYNBNCREL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: IXTYKLRDJPLWOX-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.45, ALogP 0.82, HBA 6, HBD 1, PSA 108.89, QED 0.8
Compound (SMILES): O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1
InChIKey: OETIZXGALYTAHK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.08, ALogP 4.4, HBA 4, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-ZAEYVGPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 639.8, ALogP -0.76, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMMJRHRZYGSRLK-OPTRWXFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity against delta opioid receptor of mouse vas deferens assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 818.93, ALogP 1.03, HBA 11, HBD 9, PSA 308.52, QED 0.02
Compound (SMILES): CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIKey: JYEWQWZFTYOTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.54, ALogP 6.27, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): CN1[C@@H](CCc2ccccc2)C=CC[C@H]1/C=C/c1ccccc1
InChIKey: UCDMZWGIPMAITB-XFYDLJOTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)C2C(C)(C)C
InChIKey: VTZJPMVHYRFJCD-ZRAKIVDLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.53, ALogP 2.4, HBA 5, HBD 1, PSA 99.66, QED 0.82
Compound (SMILES): CCCCc1cc2c(N)ncnc2nc1-c1cccs1
InChIKey: OFGTXURSNNZGJA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.39, ALogP 3.68, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2cccs2)cc1Br
InChIKey: MIOPCKKTKOHHHE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.3, ALogP 4.77, HBA 6, HBD 1, PSA 73.92, QED 0.52
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: SEOCPIYKSQVLNY-AHTKWCMKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 2327 nM (pChEMBL 5.630000114440918)
Descriptors: MW 390.49, ALogP 2.32, HBA 4, HBD 2, PSA 99.22, QED 0.76
Compound (SMILES): CC(C)(C)C(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: MDZKYXKTFWHKLJ-MZQXSQAVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 13217 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.47, ALogP 2.12, HBA 4, HBD 2, PSA 99.22, QED 0.84
Compound (SMILES): O=C(N[C@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1nc2ccccc2[nH]1
InChIKey: JHRSGCIIDRWHCD-UARRHKHWSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Inhibitory concentration against human P2X purinoceptor 2 (hP2X2) expressed in 1321N1 astrocytoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.68, ALogP 2.95, HBA 7, HBD 5, PSA 140.23, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: XDYCDXFDVOBDOO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 4-10 nM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.3, ALogP 4.88, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): CCc1cc(C(=O)O)ccc1OCCc1cnc2c(c1)C(=O)N(C)c1cccnc1N2CC
InChIKey: YMKHMSHTUHYJPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.51, ALogP 4.11, HBA 6, HBD 1, PSA 95.86, QED 0.58
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): C/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O
InChIKey: BDYHNCZIGYIOGJ-XWCPEMDWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.14, ALogP -0.48, HBA 3, HBD 4, PSA 120.85, QED 0.37
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: FTHIJNIJEUKTEC-OYRHEFFESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: SOYGWDUWIWWWAW-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 383.45, ALogP 0.2, HBA 5, HBD 1, PSA 110.74, QED 0.8
Compound (SMILES): CC(C)Cc1cc2c(N)ncnc2nc1-c1ccc(N(C)C)cc1
InChIKey: PLPVTHZVWWMXSP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.43, ALogP 3.54, HBA 5, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21
InChIKey: DHPCBFMFERFZLR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 317.14, ALogP 3.56, HBA 3, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CCN1c2ncc(CCOc3cccc4c(C(=O)O)cccc34)cc2C(=O)N(C)c2cccnc21
InChIKey: RGXWYMLZSKCYEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 486.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HHOJHFKKQUQMQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 449.47, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(O)cc32)[nH]1
InChIKey: GUXYHZUGDWFOBA-GHXNOFRVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.29, ALogP 2.83, HBA 2, HBD 3, PSA 65.12, QED 0.54
Compound (SMILES): CCC[C@@H](Oc1ccc2ccccc2c1)C(=O)O
InChIKey: OMXNKDLNBLDNDT-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.29, ALogP 3.47, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-FGZHOGPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-VCYPYNMISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase at 37 degree C pH 7.4
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(O)c2ccc(O)cc21
InChIKey: VXADQLYVEUPXAG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 254.24, ALogP 2.72, HBA 4, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(O)c2cc(O)cc(O)c21
InChIKey: LQBURCXFHFUJJI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.24, ALogP 2.43, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cc3c(N)ncnc3nc2-c2ccncc2)cc1
InChIKey: JEURLXBZQRWMBJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 342.41, ALogP 3.4, HBA 6, HBD 1, PSA 80.82, QED 0.61
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(=O)c2c(O)cc(O)cc21
InChIKey: HHVMWRVANSDUKF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 268.27, ALogP 2.93, HBA 4, HBD 3, PSA 77.76, QED 0.74
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2cc(O)cc(O)c21
InChIKey: GXCDFQARGZTHCW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.34, ALogP 3.96, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c1
InChIKey: ABXKNNGMEKVIBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration required to inhibit human immunodeficiency virus 1 protease in MT-4 cells
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.63, ALogP 7.13, HBA 4, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CCC1(C(=O)O)Cc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: BLLKMHPEGRBPKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): O=C(C(=O)c1ccco1)c1ccco1
InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 190.15, ALogP 1.94, HBA 4, HBD 0, PSA 60.42, QED 0.55
Compound (SMILES): O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: CUUMQBIJNWGQLU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.35, ALogP 5.06, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: WTCQCWGLSGOPNV-HNRBIFIRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: MCFYGOURGHBNOM-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 473.32, ALogP 4.03, HBA 5, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.44, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc(-c2c(-n3ccnc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
InChIKey: QPTRWYFTUZRBMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 424.46, ALogP 5.23, HBA 6, HBD 0, PSA 66.49, QED 0.37
Compound (SMILES): O=C(O)c1ccc2cc3nc(-c4cccs4)c(-c4cccs4)nc3cc2c1
InChIKey: GXGUVSXXUOACEX-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 kinase (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.47, ALogP 5.94, HBA 5, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(Br)c2cc(O)ccc21
InChIKey: PMSRTLBMXMXKDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 317.14, ALogP 3.56, HBA 3, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C(Br)=C(c1ccc(O)cc1)C2=O
InChIKey: PXUFURPKZREQCA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.17, ALogP 3.86, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2cccs2)cc1OC
InChIKey: RMFZDAICXLQMRC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.43, ALogP 4.02, HBA 7, HBD 1, PSA 83.15, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2cccc(Br)c2)cc1
InChIKey: AYEKAYFYECOMKD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-ZROIWOOFSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: ZSJKSZUPBSMUPV-XJKSGNHDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 2196 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.56, ALogP 2.41, HBA 6, HBD 1, PSA 108.89, QED 0.75
Compound (SMILES): CCSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)cc(O)c21
InChIKey: PYTBPTAGQGJJQW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 314.36, ALogP 3.62, HBA 5, HBD 3, PSA 77.76, QED 0.81
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: YBMIUFPRKJPNPB-JTQLQIEISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.72, ALogP 4.69, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: YBMIUFPRKJPNPB-SNVBAGLBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.72, ALogP 4.69, HBA 3, HBD 0, PSA 49.74, QED 0.75
Compound (SMILES): COCC(Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: UYKJQCWPHLLARX-BSOSBYQFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.44, ALogP 0.59, HBA 5, HBD 2, PSA 108.45, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3ccncc3)CC2)cc1
InChIKey: FCHSRCPWEMMVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HCGUXPNJBCSZTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.24, ALogP 3.72, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 300.4, ALogP 3.83, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCN1c2ncc(CCOc3ccc4cc(C(=O)O)ccc4c3)cc2C(=O)N(C)c2cccnc21
InChIKey: OHOITFWQLUWNNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.51, ALogP 4.7, HBA 6, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): O=C(O)C1(Cc2ccccc2)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: YPBFUAJSFFYEOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 522.9, ALogP 6.09, HBA 5, HBD 1, PSA 74.22, QED 0.32