lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2n1Cc1ccccc1
InChIKey: OLQKPOBSOJCZTO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.53, ALogP 2.94, HBA 5, HBD 2, PSA 111.62, QED 0.38
Compound (SMILES): COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BHKXQYNUEGAIAZ-RTKAOUNRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 509.73, ALogP 6.74, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: GWHFRTCCSTUDBC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.4, ALogP 2.52, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(CCc3ccccc3)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: TZYIYVOQWGKQKV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.55, ALogP 4.38, HBA 5, HBD 2, PSA 111.62, QED 0.24
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: YRTKLZDQSKUCQM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 336.44, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YPFPFSCNQTZCOE-OSFYFWSMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 507.54, ALogP -1.63, HBA 9, HBD 8, PSA 233.42, QED 0.11
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YPFPFSCNQTZCOE-UKTARXLSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 507.54, ALogP -1.63, HBA 9, HBD 8, PSA 233.42, QED 0.11
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: FHSWVEPGYSZCOZ-UBHOSDFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: DIXHMXZSDRJNLS-UBCRSLPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 676.94, ALogP 7.91, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(O[C@H](C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: GWHFRTCCSTUDBC-CYBMUJFWSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.4, ALogP 2.52, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C3
InChIKey: GAYYBAJBQWLHKS-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 479.5, ALogP 0.8, HBA 9, HBD 5, PSA 197.65, QED 0.31
Compound (SMILES): O=C1COc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: XJCFFIUVQKFBHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki > 3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: MOWGNBXIJRPPMR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki > 3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 353.42, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(N)=O
InChIKey: TVORPGXVIXEMJD-HXFLIBJXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP -1.09, HBA 6, HBD 5, PSA 152.58, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(N)=O
InChIKey: TVORPGXVIXEMJD-LURQLKTLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP -1.09, HBA 6, HBD 5, PSA 152.58, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)O
InChIKey: ACEXQJLMDZQOBL-HXFLIBJXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP -0.49, HBA 6, HBD 5, PSA 146.79, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)O
InChIKey: ACEXQJLMDZQOBL-LURQLKTLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP -0.49, HBA 6, HBD 5, PSA 146.79, QED 0.28
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2F)c1C
InChIKey: ZBXVVTFXRMGBEE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.49, ALogP 5.1, HBA 4, HBD 1, PSA 72.2, QED 0.62
Compound (SMILES): CCC(C)[C@@H](CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: IZLUVSQTZJGTNY-YPOXPZTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U-69593
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.64, ALogP 4.86, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.N=C(N)Nc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
InChIKey: HLXIFXZEVVKTAM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 289.72, ALogP 2.86, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: QKIICUBVSHYYQV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.39, ALogP 3.51, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC(C)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: BGWLSYXKMJTZLS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 297.36, ALogP 3.33, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC(C)C[C@@H](CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: RBEYXXYVZSWZGN-CJQCTXEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U-69593
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.64, ALogP 4.86, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=P(O)(O)C(O)(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: VYRYXBZGNQRZTL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352, ALogP 1.36, HBA 4, HBD 6, PSA 147.32, QED 0.35
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1
InChIKey: YZWIIEJLESXODL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccccc3)oc2c1
InChIKey: IIQZFVFIGAEZAD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 56500 nM (pChEMBL 4.25)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccc4ccccc4c1)C3)CO2
InChIKey: QKEXMWDCVFLAQM-NBCVKUGOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by [35S]GTP-gamma-S, stimulated cAMP assay
Measurement: IC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 431.53, ALogP 4.5, HBA 5, HBD 1, PSA 51.16, QED 0.66
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccc1)C3)CO2
InChIKey: WKYOKNFQIYLUIR-QPXQOZNCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by [35S]GTP-gamma-S, stimulated cAMP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.47, ALogP 3.35, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): CC1CN(C[C@@H](NC(=O)CCc2ccc(O)cc2)C2CCCCC2)CCC1(C)c1cccc(O)c1
InChIKey: DUXFPSHFWAWGFG-YNUMGSQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U-69593
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 478.68, ALogP 5.4, HBA 4, HBD 3, PSA 72.8, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: OELAPCOUDOSGBC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 269.3, ALogP 2.52, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1csc4ccccc14)C3)CO2
InChIKey: WHNFSMFOYMLNKR-BGWODGLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by [35S]GTP-gamma-S, stimulated cAMP assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.56, ALogP 4.56, HBA 6, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(n4ccc5cc(F)ccc54)CC1CC3)CO2
InChIKey: JNQGARYQOOKJCC-GRERDSQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound against serotonin transport by RB5-5-HT transporter
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 420.48, ALogP 4.71, HBA 5, HBD 0, PSA 35.86, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: RCWYEZYTOVCNOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 351.45, ALogP 2.96, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: RKZVRIHTYWJVDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: PXPIXLVXGYQMFM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 255.28, ALogP 2.21, HBA 3, HBD 3, PSA 88.2, QED 0.34
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: PEDVWMGVIMYXMN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 323.27, ALogP 3.23, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@H]1CS
InChIKey: KSCNYKDWJTZFRI-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCCCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: RXKQKYXTPQRLBB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.4, ALogP 3.4, HBA 5, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: OXVFDZYQLGRLCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of FITC-NCoR1 peptide from human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by FITC/TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ILQSYUPQZVZUKN-PKNBQFBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YDVTVHXTKIZGHH-MHWRWJLKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): CN(CCOc1ccc(CC(Nc2sccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: HISHBJDIQCILRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2
InChIKey: OPACNJRYYGOHET-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XYXWXGMETORNHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 586.76, ALogP 5.78, HBA 8, HBD 3, PSA 103.79, QED 0.11
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: YJZOCKRJFJPMEO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RRNSZEXFIKGQOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: IRNJSRAGRIZIHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.43, ALogP 2.8, HBA 6, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CC1)CC2
InChIKey: MPWAPKMGKXJWBD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 338.39, ALogP 3.01, HBA 5, HBD 1, PSA 53.66, QED 0.8
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: RYDWUZQWFYGKCX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)N(C)C)C(=O)O)cc1
InChIKey: VSNSHKCOPMGHRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 513.59, ALogP 5.08, HBA 6, HBD 2, PSA 104.9, QED 0.29
Compound (SMILES): CNC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: VYFYRNJPQOUQLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 499.57, ALogP 4.74, HBA 6, HBD 3, PSA 113.69, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)O)C(=O)O)cc1
InChIKey: NUURRNZEJFRPSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 5.08, HBA 6, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2
InChIKey: MNLXGBVUKOEYDJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.47, ALogP 4.18, HBA 5, HBD 1, PSA 53.66, QED 0.74
Compound (SMILES): Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)o1
InChIKey: AKNHUVAHJSOISW-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: IUIWPNTXSMRRPX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 529.66, ALogP 5.48, HBA 7, HBD 2, PSA 91.76, QED 0.23
Compound (SMILES): Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BONFKPKTJNBVIB-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 670.83, ALogP 6.47, HBA 9, HBD 2, PSA 121.3, QED 0.16
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCIXVEZFKFKQET-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 584.74, ALogP 5.16, HBA 8, HBD 2, PSA 95, QED 0.22
Compound (SMILES): Cc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XZIMKCMTLPLEJK-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 570.72, ALogP 4.82, HBA 8, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: SRUOLADFFUHQTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from Adenosine A3 receptor in bovine cortical membranes in the presence of 20 nM DPCPX.
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): CN(C)C1CCc2cccc(O)c2C1
InChIKey: KTJZAXFDNXGQDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor mu 1 by displacing diprenorphine
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor kappa 1 by displacing radioligand [3H]U-69593
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: GFHIYBVKWGIEDC-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.6, ALogP 6.73, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: VZQRFGZHAASEKW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 499.99, ALogP 6.3, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: JREFEGGQRUQPSO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.45, ALogP 2.84, HBA 5, HBD 1, PSA 99.6, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NDFUQIJCBHKFET-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.97, ALogP 6.26, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: KCQGDRBBVRBNEE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.55, ALogP 4.82, HBA 4, HBD 0, PSA 30.17, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: BQIFDLJYGGLCNX-FYZYNONXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alpha5-beta1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UGTWYGSNMUJMKL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.43, ALogP 3.94, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MHVVFWWUGMEQPT-OQLLNIDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LCGMVNDXDILPJF-HWKANZROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: KARKKKSOIYWEQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 611.7, ALogP 7.35, HBA 7, HBD 2, PSA 104.9, QED 0.13
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: RRERCQYOUJYEPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 641.72, ALogP 7.26, HBA 8, HBD 2, PSA 114.13, QED 0.11
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZRLJPCMXZJHLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 527.62, ALogP 5.82, HBA 7, HBD 2, PSA 104.9, QED 0.22
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: GQPGTQPICSXROA-GGKHHMRBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 456.76, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2C(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZLMRNIWEJLTCNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NHZCNROYZWMHDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): COc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIKey: PELMIODEAIEBCM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIKey: BPRSEMNWYSSWPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 590.63, ALogP 6.31, HBA 7, HBD 3, PSA 138.96, QED 0.13
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O
InChIKey: WNRROSMWZRSPJW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 548.06, ALogP 6.73, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@H]1CS
InChIKey: MCEAHFJYQBFRCJ-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 2.07, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@@H]1CS
InChIKey: SZYXPUAQRACFJD-CABCVRRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: DVNQGDSJUVPOBU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.36, ALogP 2.54, HBA 5, HBD 1, PSA 70.73, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIKey: IIOHXNRYFRSQCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CMZNUXVOUGBEOW-BQYQJAHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KTYYNPXOHIIOHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RSSFEFAHSOYPIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@@H]1CS
InChIKey: MCEAHFJYQBFRCJ-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 2.07, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cscc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: UCXZPJVOWPMUFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@H]1CS
InChIKey: SZYXPUAQRACFJD-GJZGRUSLSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ISTLEDHRAMPSGK-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.87, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: GIVAHXDXIGPVBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 536.59, ALogP 5.08, HBA 8, HBD 2, PSA 117.79, QED 0.21
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccsc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NUSIKGTVAZPOLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): COc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: IKODPYRAGXSFPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIKey: SCZIYDLQAOTRFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCC[C@@H]1CS
InChIKey: SEWLVLMEAAFQQO-HUUCEWRRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CO)c2)C(=O)O)cc1
InChIKey: KAGJXFTXZQLTKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 576.65, ALogP 6.1, HBA 7, HBD 3, PSA 121.89, QED 0.14
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: OIFHTMLNBMLSPV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1[C@@H](NC(=O)C=C(C)C)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: MTGALPCIDMQJOU-HHUFISPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 486.74, ALogP 5.59, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)c1ccccc1NC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: JKCJSSANBKMGDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS
InChIKey: KGOLFZSTQPOJBW-HZPDHXFCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS
InChIKey: KSCNYKDWJTZFRI-CVEARBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: NHPMGBFDAPCAMB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: KFSJDULVAZTEOX-HWKANZROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: IMQKXTRDVUWCMO-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.41, ALogP 2.02, HBA 6, HBD 3, PSA 113.96, QED 0.39