lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: JRPYWHICFPEOQX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.33, ALogP 2.88, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(C(C)O)c3)cc1CC2
InChIKey: MLLPBNCNYCSIMJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 2.93, HBA 5, HBD 1, PSA 63.83, QED 0.79
Compound (SMILES): CC(=O)c1cncc(-c2cc(F)c3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MPGAEUGQRMSLAG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.08, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(C(F)(F)F)c3)cc1CC2
InChIKey: NQMQIFCUYNADAL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.3, ALogP 3.89, HBA 4, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(C#N)c3)cc1CC2
InChIKey: IXVQEKTZKPAJEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.32, ALogP 2.75, HBA 5, HBD 0, PSA 67.39, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(-c4ccccc4)c3)cc1CC2
InChIKey: JDGJGLSUDLIYIP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc4ccccc34)cc1CC2
InChIKey: OFCAEDAYXXBTOQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 4.03, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1c(F)cncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: MQHYBBKWHVWRSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 MZh cells using [14C]-deoxycorticosterone substrate incubated for 6 hrs by HPTLC method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 312.32, ALogP 3.32, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Fc1cncc(-c2cc(F)c3c(c2)CCc2nncn2-3)c1
InChIKey: LYMZNMZGYODBHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 2.71, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1c(F)cncc1-c1cc(F)c2c(c1)CCc1nncn1-2
InChIKey: YJFBVPNZYHPDTB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)c(F)c2)nn1
InChIKey: SLVMDFGFHWCYDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured. Approximately two and a half minutes later, a concentration of mGluR4 orthosteric agonist (e.g. glutamate or L-AP4) eliciting approximately 20% (EC20) of the maximal agonist response was added to the cells, and the response was measured. Two minutes later, a concentration of mGluR4 agonist (e.g. glutamate or L-AP4) eliciting 80% (EC80) of the maximal agonist response was added to the cells, and the response was measured. For rat mGluR4/GIRK experiments, a baseline was established for approximately five seconds, disclosed compounds were added, and either an EC20 or EC80 concentration of agonist was added approximately two and one half minutes later. Potentiation of the agonist response of mGluR4 by the disclosed compounds was observed as an increase in response to the EC20 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound. Similarly, antagonism of the agonist response of mGluR4 by the disclosed compounds was observed as a decrease in response to the EC80 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound.
Measurement: EC50 = 6941 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.37, ALogP 2.37, HBA 8, HBD 0, PSA 90.14, QED 0.56
Compound (SMILES): Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl
InChIKey: LZBBHFRRZLDHLE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 419.01, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced intracellular ethidium bromide uptake after 2 hrs by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 687.1, ALogP 5.44, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZOVPMNMAHNKMI-XLIIMUKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WDQKCMWGNYOTEG-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 419.45, ALogP 5.41, HBA 4, HBD 0, PSA 51.91, QED 0.43
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: JFJKNDANYYIWDV-OQLLNIDSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 243.26, ALogP 2.96, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: VYJNYSBKIQUCBW-LZYBPNLTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 261.25, ALogP 3.1, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12
InChIKey: RQNWXGYUSGVYME-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.49, ALogP 4.85, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12
InChIKey: FCMRBYJIHLJQSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12
InChIKey: ZYMWDMDUXLTZON-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12
InChIKey: VUTKLNPFXCDBAP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)cc3)c12
InChIKey: JCTYQNFVGRNXDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: ORBGUTWDZNLYOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: AIEHRBYQUAJZPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1
InChIKey: OBXKCXDQQXDOSZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.93, ALogP 5.72, HBA 4, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O
InChIKey: CYADPSMQNARVII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 318.36, ALogP 1.66, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: DPJSWEWXBIYMHC-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99466
Assay: Inhibition of Notch4 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.55, ALogP 4.17, HBA 4, HBD 2, PSA 104.86, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: UNCZUEUPSJKHGB-UHFFFAOYSA-N
Target: Pantothenate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TE04
Assay: Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.5, ALogP 4.19, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: QQMHEWIMZJDRPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.18, ALogP -0.96, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: RAVXYIJUKCPXFE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.24, ALogP 0.09, HBA 6, HBD 2, PSA 112.71, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: YGMQDUZRDGVRKY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 248.29, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.81
Compound (SMILES): NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: XHQCEONSIXZRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 282.31, ALogP 0.75, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C)cc12
InChIKey: NZZYUVRHXWKSFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 221.22, ALogP 0.12, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C(C)C)cc12
InChIKey: BCFHRMXGMCOZQX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.27, ALogP 1.17, HBA 7, HBD 1, PSA 95.92, QED 0.82
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12
InChIKey: XHQGCSWKZBZAKF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 277.33, ALogP 1.63, HBA 7, HBD 1, PSA 95.92, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: RQLOGUYSNDTKSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: KDWOXEFIHWAUCY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 1.79, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C)cc12
InChIKey: DHKBACQAIALRLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.32, ALogP 1.93, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C)cc12
InChIKey: CTTSAMREDVDOSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.33, ALogP 2.81, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C)cc12
InChIKey: VUAMPWLAFDHKGW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 2.1, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIKey: GLPSECISKLWDKC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.38, ALogP 2.84, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C(C)C)cc12
InChIKey: ZXGTVMAAMPCTLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.37, ALogP 2.98, HBA 7, HBD 1, PSA 99, QED 0.69
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C(C)C)cc12
InChIKey: DAPFYERABRZDPB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.38, ALogP 3.86, HBA 7, HBD 1, PSA 99, QED 0.63
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C(C)C)cc12
InChIKey: AISSNBLVMLYLSU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.41, ALogP 3.14, HBA 7, HBD 1, PSA 99, QED 0.7
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: AOHCYMLALZJVBO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.43, ALogP 3.44, HBA 7, HBD 1, PSA 99, QED 0.66
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: ZMXALNKHFSUKBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 415.45, ALogP 3.5, HBA 7, HBD 1, PSA 99, QED 0.46
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: KQSCJZWDLXEZDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.44, ALogP 3.64, HBA 7, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: RMRWXGUDLHYZCL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.45, ALogP 4.52, HBA 7, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: MBWUIIRHOAOLNU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.48, ALogP 3.81, HBA 7, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: QBYMRAMFCKTLGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 494.35, ALogP 4.26, HBA 7, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12
InChIKey: BRUPAVPYJVJQSG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 484.34, ALogP 4.8, HBA 7, HBD 1, PSA 99, QED 0.38
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: BOYCMKKNTHYKDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.44, ALogP 3.03, HBA 8, HBD 0, PSA 107.28, QED 0.35
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)nc2nn(C)cc12
InChIKey: CHJWVVPHWBGCQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 587.23, ALogP 4.55, HBA 8, HBD 0, PSA 107.28, QED 0.25
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccc(F)c(F)c2)C(=O)c2ccc(F)c(F)c2)nc2nn(C)cc12
InChIKey: ADGRDHUYXHCLRB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.4, ALogP 3.58, HBA 8, HBD 0, PSA 107.28, QED 0.23
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIKey: SOXQZCFEPUSJJH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 457.49, ALogP 4.07, HBA 8, HBD 0, PSA 107.28, QED 0.32
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: BVRMDLWLOZEBBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.56, ALogP 4.73, HBA 8, HBD 0, PSA 107.28, QED 0.22
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C)cc12
InChIKey: CBIKXNIYOMAPLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 339.36, ALogP 1.72, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C(C)C)cc12
InChIKey: FLHSYICCYQGDKC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 367.41, ALogP 2.77, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CC(C)(C)C)cc12
InChIKey: AXPXRNSBQIHZMC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 395.46, ALogP 3.23, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: PHOWAELZHWRVOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 429.48, ALogP 3.43, HBA 7, HBD 1, PSA 99, QED 0.43
Compound (SMILES): C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIKey: JWGVUDPAMQEIJU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.68, ALogP 2.21, HBA 8, HBD 3, PSA 116.68, QED 0.45
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: HZWTWWBWQVRNNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.46, ALogP 4.03, HBA 7, HBD 1, PSA 96.23, QED 0.4
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYSSCMBLUIEVHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 473.62, ALogP 5.06, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: AGELYORQPXWSGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 558.4 nM (pChEMBL 6.25)
Descriptors: MW 501.67, ALogP 5.84, HBA 5, HBD 3, PSA 83.48, QED 0.35
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: IDTWGEUFPVJYSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.7, ALogP 6.23, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: ATFSKIZVJOMGAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 529.73, ALogP 6.62, HBA 5, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYANWDNIKGBQDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 543.75, ALogP 7.01, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HELQVBTZKVKAPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 228.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 557.78, ALogP 7.4, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HEGWZHATVPIKRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.83, ALogP 8.18, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
InChIKey: PFHDWRIVDDIFRP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) using dimethylated H3K27 as substrate in presence of SAM by biochemical assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.49, ALogP 4.11, HBA 4, HBD 2, PSA 90.68, QED 0.66
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Affinity Phenotypic Cellular interaction (Immunofluorescence in-cell Western (inhibition of H3K27 methylation in MCF10A cells)) EUB0000209b EZH2
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of human alpha 2B receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of FLAG-tagged SMYD2 methylation co-transfected in human HEK293 cells assessed as decrease in levels of p53 Lys370 me1 by Western blot analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZDIZXAAADLAUDS-GTAFEMJLSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of human SETD2 (1347 to 1711) using histamine H3 (20 to 50) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substrate after 4 hrs by scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.47, ALogP -1.02, HBA 11, HBD 6, PSA 194.66, QED 0.27
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)-mediated H3K79 methylation by cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PWZDNWLBUVGUCZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.77, ALogP 6.37, HBA 5, HBD 2, PSA 81.75, QED 0.15
Compound (SMILES): Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2
InChIKey: SCNSHILDSGKNOX-GOSISDBHSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Binding affinity to GST-tagged PH domain of ILK (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.42, ALogP 4.92, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Cc1c(S(N)(=O)=O)cc2c(c1C)OC(C)(CCCC(C)C)CC2
InChIKey: BWIXYHYMTKUOAF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Binding affinity to GST-tagged PH domain of ILK (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.5, ALogP 3.86, HBA 3, HBD 1, PSA 69.39, QED 0.89
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(Br)c2O1
InChIKey: YACZRABAKIZYHW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Binding affinity to GST-tagged PH domain of ILK (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 390.34, ALogP 4.01, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): Brc1ccc2cc[nH]c2c1
InChIKey: MAWGHOPSCKCTPA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(F)F)C[C@H]2CS1
InChIKey: JPLGMHYUAWBTII-OXSLBIJZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay BACE2 activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-KEISEISYEVEFR-C(Oregon green)-KK-OH. The BACE2 enzyme is available from Enzo Life Sciences (Cat #BML-SE550). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE2 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE2 is at a final concentration of 2.5 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM Sodium Acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 uL of 1.5 uM Streptavidin (Pierce, #21125).
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 334.34, ALogP 2.89, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CF)C[C@H]2CS1
InChIKey: HUZWRILIHNBINL-HNXYLICVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 316.35, ALogP 2.6, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COCC[C@H]2CS1
InChIKey: CUNQNADGWRXYCV-SDBXPKJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 284.33, ALogP 2.26, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: OLZWOORXDWFBII-FZNYLWTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 72000 nM (pChEMBL 4.14300012588501)
Descriptors: MW 298.36, ALogP 2.65, HBA 4, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: AVYXEHSYNNACNZ-ISOBSLSZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay BACE2 activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-KEISEISYEVEFR-C(Oregon green)-KK-OH. The BACE2 enzyme is available from Enzo Life Sciences (Cat #BML-SE550). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE2 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE2 is at a final concentration of 2.5 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM Sodium Acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 uL of 1.5 uM Streptavidin (Pierce, #21125).
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 328.38, ALogP 2.27, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C3CC3)C[C@H]2CS1
InChIKey: RHJJDGACVHKXNA-JJMVLAAESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.4, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: KSUADMBOPPDFIC-BNLOLNQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE-1 Cell-Free Assay: A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY{circumflex over (0)}EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE1 is at a final concentration of 0.1 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM sodium acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37° C.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 340.44, ALogP 3.67, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)C1)C1CCCCC1
InChIKey: HZGOIKMHTUCXAI-KWEJKZBISA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1557.82
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
InChIKey: RPYLESOPIPCLOC-IJLYYPGQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1505.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BCYVAJKIAWNFPS-WBVBMDTLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1265.44
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: IQDYBIOBYSQBQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 236.23, ALogP 0.59, HBA 3, HBD 3, PSA 109.49, QED 0.69