lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: MEOSYRMQDNYEEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 689.23, ALogP 9.17, HBA 7, HBD 3, PSA 93.62, QED 0.16
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: IJLVCMAAMCBQNU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by electrophysiology assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 381.91, ALogP 4.09, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2
InChIKey: AURQGFNAFLUKPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by electrophysiology assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 427.35, ALogP 3.6, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by electrophysiology assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WVMIAHSJCZIZEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of heat-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.55, ALogP 5.08, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): COCCCOc1ccnc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: CBXUERUJOHEOGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cncc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: VHFMFACYDKNZNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)ccn1
InChIKey: PTYCTZYNMQMYQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)n1
InChIKey: CBSZTXHMDYXAMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3cccnc3)c2)c2ccccc21
InChIKey: DZUUKSOAPLTGHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3ccccn3)c2)c2ccccc21
InChIKey: HWJFTZKKBTVRHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ccccc32)c1
InChIKey: QWHBACLOOIUCGE-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.46, ALogP 4.24, HBA 4, HBD 2, PSA 55.66, QED 0.5
Compound (SMILES): COCCCOc1cccc(C2NC(=S)Nc3c2oc2c(F)cccc32)c1
InChIKey: QXBSEULNTNAFNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.45, ALogP 4.38, HBA 4, HBD 2, PSA 55.66, QED 0.48
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ncccc32)c1
InChIKey: HVBOOIDXACFGEI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.45, ALogP 3.63, HBA 5, HBD 2, PSA 68.55, QED 0.51
Compound (SMILES): S=C1Nc2c(oc3ncccc23)C(c2cccc(OCc3cccnc3)c2)N1
InChIKey: PCPHCZCRTIQJOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.45, ALogP 4.19, HBA 5, HBD 2, PSA 72.21, QED 0.51
Compound (SMILES): CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIKey: VJLIVOQJQIHFHR-BDAKNGLRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 433.32, ALogP 2.81, HBA 6, HBD 3, PSA 107.55, QED 0.67
Compound (SMILES): COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: FMUMTVLUVKJXRB-MNOVXSKESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 534.42, ALogP 2.18, HBA 8, HBD 4, PSA 145.88, QED 0.36
Compound (SMILES): COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: KGZHRAVDXGQUQM-WCQGTBRESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 548.45, ALogP 2.57, HBA 8, HBD 4, PSA 145.88, QED 0.37
Compound (SMILES): COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: YUIMYCWGBSPTMS-OLZOCXBDSA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 578.48, ALogP 2.2, HBA 9, HBD 4, PSA 155.11, QED 0.31
Compound (SMILES): Cc1cc(C)c(OCC(=O)N/N=C/c2ccc(O)cc2O)c(Br)c1
InChIKey: MWSYZPMUCPOPFE-UFWORHAWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in intact HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.24, ALogP 3.01, HBA 5, HBD 3, PSA 91.15, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(F)cc1
InChIKey: PPGMDHPWICKRAI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in intact HEK293 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.73, ALogP 2.99, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Oc1ccccc1[Se][Se]c1ccccc1O
InChIKey: WXLMISPTCQITOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 344.13
Compound (SMILES): O=C(Nc1cc(Oc2cccnc2)ccn1)c1cccc(Cl)c1
InChIKey: DWDWCMMYVDXENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1ccnc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: IYNVOAAUJXLNOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Oc2cccnc2)n1)c1cccc(Cl)c1
InChIKey: GVYDDJHUGHDTMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cc(Oc2cccnc2)ncn1)c1cccc(Cl)c1
InChIKey: LUTAUMDETUZKCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: CXLDVNGGEFBOLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)n1)c1cccc(Cl)c1
InChIKey: CSOLVKRGZBHTRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1nccc(Oc2cccnc2)n1)c1cccc(Cl)c1
InChIKey: QRNJSBNMWQJRHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: CPLOICUHBFMIFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: BUBJHGRJCKENAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: RUVGOQTXBMVHCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 expressed in HEK293A cells assessed as reduction in glutamate-induced calcium mobilization
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.3, ALogP 2.18, HBA 7, HBD 1, PSA 113.68, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)n1
InChIKey: HRPGDYYEKZRVLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.3, ALogP 2.01, HBA 7, HBD 1, PSA 102.78, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsomes in presence of NADPH
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1)NO
InChIKey: LBRVMWDZJHBLGD-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.4, ALogP 4, HBA 5, HBD 2, PSA 88.25, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1)NO
InChIKey: MTSNUBCDRYSBCQ-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.37, ALogP 3.33, HBA 5, HBD 3, PSA 104.04, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1)NO
InChIKey: DQHBWINPWGGELF-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.42, ALogP 3.92, HBA 5, HBD 2, PSA 88.25, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: IEMDXTSVGWZPBE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.36, ALogP 3.6, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: DDGIZMVSUKBZPG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 359.39, ALogP 3.52, HBA 5, HBD 2, PSA 88.25, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: HFZJPVYVYYPCDO-SAPNQHFASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.71, HBA 5, HBD 2, PSA 94.04, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3ccc4ccccc4c3)o2)cc1
InChIKey: MBVDRTDKRGVQLM-FOWTUZBSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.71, HBA 5, HBD 2, PSA 94.04, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1
InChIKey: PUFWYPJNFHBIRO-SDNWHVSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.49, ALogP 5.04, HBA 5, HBD 3, PSA 109.83, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: LZCZMMICURVBRI-WUKNDPDISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated at room temperature for 15 min before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.54, ALogP 5.64, HBA 5, HBD 2, PSA 94.04, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: BQOWROLRGWBKOQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.47, ALogP 5.32, HBA 5, HBD 2, PSA 94.04, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cc2nnc(Cc3cccc4ccccc34)o2)cc1
InChIKey: CRYKCIKWGVLKDT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using non-histone trifluoroacetyl lysine substrate pre-incubated at room temperature for 15 mins before substrate addition by fluorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.5, ALogP 5.24, HBA 5, HBD 2, PSA 94.04, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(SC)n2nc(-c3ccco3)nc12
InChIKey: FYVFQKPIXSURSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.33, ALogP 2.28, HBA 8, HBD 0, PSA 82.52, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: VZKOSFXYYAOWFE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 423.43, ALogP 3.19, HBA 10, HBD 1, PSA 113.01, QED 0.43
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DNLBKTPXMZBOFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.38, ALogP 2.71, HBA 9, HBD 2, PSA 124.01, QED 0.49
Compound (SMILES): CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: MZKHULNXFMYXHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: AISRPRRMNYPGJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.54, ALogP 3.99, HBA 9, HBD 2, PSA 115.81, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: XXBJWZWBDPCJLY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 258.24, ALogP 0.33, HBA 7, HBD 2, PSA 111.34, QED 0.68
Compound (SMILES): Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QSEZHCRHSSPFSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.37, ALogP 1.94, HBA 7, HBD 2, PSA 111.34, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: PUVYFFNVIIAMAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.25, ALogP 1.14, HBA 8, HBD 1, PSA 108.54, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WAQPAPWWCAZZPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.36, ALogP 2.39, HBA 7, HBD 3, PSA 126.45, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: GXEZYCDFZVJREN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 3, PSA 126.45, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KREPMYGREGKWTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.38, ALogP 1.93, HBA 7, HBD 2, PSA 114.42, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: NWQNJVWWWACIPI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 467.49, ALogP 4, HBA 7, HBD 3, PSA 126.45, QED 0.33
Compound (SMILES): O=C(Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: DFSSZVWKIQRZFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 473.54, ALogP 3.81, HBA 7, HBD 3, PSA 126.45, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QTZWGFGOCQGUEI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 466.5, ALogP 3.54, HBA 7, HBD 2, PSA 114.42, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: JJENTLBDQVZIJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.38, ALogP 3.21, HBA 8, HBD 2, PSA 123.65, QED 0.5
Compound (SMILES): C=C(OCC)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: NRSCJCCACLWGQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.45, ALogP 3.85, HBA 7, HBD 2, PSA 106.58, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WMATVRCFAUYCCA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.39, ALogP 2.74, HBA 8, HBD 1, PSA 111.62, QED 0.5
Compound (SMILES): O=C(Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: TYFPZRYPVUUVBV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 370.37, ALogP 2.54, HBA 7, HBD 3, PSA 134.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(NC)n2nc(-c3ccco3)nc12
InChIKey: JNJYDJMAHYQBPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 287.28, ALogP 1.6, HBA 8, HBD 1, PSA 94.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: WNENJDQWBOEYHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 301.31, ALogP 1.99, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: BYVXDGHIVFXMHD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 343.39, ALogP 3.16, HBA 8, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(NC(C)C)n2nc(-c3ccco3)nc12
InChIKey: UCGUGXYLRHNYAX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.46 nM (pChEMBL 8.020000457763672)
Descriptors: MW 315.33, ALogP 2.38, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: UWLYAOJAQQPBDW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.47, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: MBXDLCHXRJJXPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.32, ALogP 2.14, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: KQHDLHPQSBPPHO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.37, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: XESJVEWZUYGSHL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.43, ALogP 3.55, HBA 8, HBD 1, PSA 94.55, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WGWSSUNZPXDWCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 363.38, ALogP 3.17, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C)cc2)n2nc(-c3ccco3)nc12
InChIKey: LMDLTPLDFIQQJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 377.4, ALogP 3.48, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)cc2)n2nc(-c3ccco3)nc12
InChIKey: PLXYZBPDEWWLHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.4, ALogP 3.18, HBA 9, HBD 1, PSA 103.78, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc12
InChIKey: QZWUMCQUZKEPGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 381.37, ALogP 3.31, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)n2nc(-c3ccco3)nc12
InChIKey: WKDIXLOBNDTWJA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 397.82, ALogP 3.83, HBA 8, HBD 1, PSA 94.55, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12
InChIKey: QQZCBTKNQSEZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 431.37, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIKey: RDPQQFRZIZWHKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.48, ALogP 4.84, HBA 8, HBD 1, PSA 94.55, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KNEFPOCSBQYCAB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.48, ALogP 4.76, HBA 8, HBD 1, PSA 94.55, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc(NC2CCC2)n2nc(-c3ccco3)nc12
InChIKey: PTLUTVCULNPCPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 327.34, ALogP 2.53, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCCCC2)n2nc(-c3ccco3)nc12
InChIKey: BVCLEYHJQVAWKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.43, ALogP 3.7, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): C=C(CCC)C1=CC=C(CC2CCCCCCC2)C2C=C(C3=CC=CC3)C=C12
InChIKey: JCHIJSKPJOYLNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.6, ALogP 8.33, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(N2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: YXPRLIQLCNQBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.34, ALogP 2.16, HBA 8, HBD 0, PSA 85.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: OHWDRCWCHNWDSA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 341.37, ALogP 2.55, HBA 8, HBD 0, PSA 85.76, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NCCOC)n2nc(-c3ccco3)nc12
InChIKey: SQXDUEUOZAKGTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 331.33, ALogP 1.62, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(N(C)C)n2nc(-c3ccco3)nc12
InChIKey: ZNWCUZMDMIZYKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 301.31, ALogP 1.63, HBA 8, HBD 0, PSA 85.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCOCC2)n2nc(-c3ccco3)nc12
InChIKey: TUECGVFALVZAQU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.34, ALogP 1.4, HBA 9, HBD 0, PSA 94.99, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: JHULGSFPNSGSIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 355.4, ALogP 3.31, HBA 8, HBD 1, PSA 94.55, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(NN2CCOCC2)n2nc(-c3ccco3)nc12
InChIKey: SCANRMYHTKJLCR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.36, ALogP 1.22, HBA 10, HBD 1, PSA 107.02, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NCC(C)C)n2nc(-c3ccco3)nc12
InChIKey: ZZXIVHBZTITUIW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 329.36, ALogP 2.63, HBA 8, HBD 1, PSA 94.55, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(NOC)n2nc(-c3ccco3)nc12
InChIKey: IRZJBPUHUWWPCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.28, ALogP 1.53, HBA 9, HBD 1, PSA 103.78, QED 0.56
Compound (SMILES): CNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: DYSUREWISUEKOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.23, ALogP 1.12, HBA 7, HBD 2, PSA 105.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: ZKXDVIJDWCKBCG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 273.25, ALogP 1.51, HBA 7, HBD 2, PSA 105.55, QED 0.74
Compound (SMILES): CCCCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: IZOYRNZUKBFKMC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.33, ALogP 2.68, HBA 7, HBD 2, PSA 105.55, QED 0.65
Compound (SMILES): CC(C)Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: XCVQRDMKSKEIRQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 287.28, ALogP 1.9, HBA 7, HBD 2, PSA 105.55, QED 0.75
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: TZOGMSFSIZUEEN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 357.41, ALogP 3.71, HBA 7, HBD 2, PSA 105.55, QED 0.6
Compound (SMILES): O=C(O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: ICESLOOIFGQLHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 285.26, ALogP 1.66, HBA 7, HBD 2, PSA 105.55, QED 0.75
Compound (SMILES): O=C(O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: ZJQWYVBMMUUXKV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 313.32, ALogP 2.44, HBA 7, HBD 2, PSA 105.55, QED 0.76
Compound (SMILES): O=C(O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: INYVMKRWJFKMDL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.37, ALogP 3.07, HBA 7, HBD 2, PSA 105.55, QED 0.73
Compound (SMILES): O=C(O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: PNVBRZLGOOYTAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.32, ALogP 2.69, HBA 7, HBD 2, PSA 105.55, QED 0.58
Compound (SMILES): Cc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1
InChIKey: PQENFDKFKUKZEC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.35, ALogP 3, HBA 7, HBD 2, PSA 105.55, QED 0.57
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1
InChIKey: IWSIZNDPYKQFNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.35, ALogP 2.7, HBA 8, HBD 2, PSA 114.78, QED 0.54
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc12
InChIKey: IEWTUUNJURMVEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.31, ALogP 2.83, HBA 7, HBD 2, PSA 105.55, QED 0.57
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(Cl)cc2)n2nc(-c3ccco3)nc12
InChIKey: PMDMFBXAOGSHBR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 369.77, ALogP 3.35, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12
InChIKey: BWADQIPIUTYRQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.32, ALogP 3.71, HBA 7, HBD 2, PSA 105.55, QED 0.52
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIKey: RDCDEVVTNGEMML-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.42, ALogP 4.36, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): O=C(O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: LFIHRYNORHVKFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.42, ALogP 4.28, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: UZBWCKBPXRODJT-UFDOCAHHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL-mediated [glycerol-1,2,3-3H]-2-OG hydrolysis preincubated for 15 mins measured 15 mins post 2-OG addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.5, ALogP 5.12, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CC#CC#CC/C=C\CCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: SGRIYIPZNBGXKS-PVKYBCDNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL-mediated [glycerol-1,2,3-3H]-2-OG hydrolysis preincubated for 15 mins measured 15 mins post 2-OG addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.44, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC
InChIKey: HGYPPGZPVQBDIS-UWKXONKZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain MAGL-mediated [glycerol-1,2,3-3H]-2-OG hydrolysis preincubated for 15 mins measured 15 mins post 2-OG addition by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.52, ALogP 5.73, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIKey: GURBRQGDZZKITB-VXBMJZGYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte 15-lipoxygenase-1 by UV-visible spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1
InChIKey: PHHZYKZFEBRXAL-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: EC50 = 1424.24 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.34, ALogP 3.5, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC)cc1
InChIKey: OMFMVJIFYJSQOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 298.41, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: SNSNLYSCMWMQKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.53, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2C)cc1
InChIKey: VUYLXSIKSNZOAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: KFMAJMBHFFUEFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.54, ALogP 1.56, HBA 5, HBD 1, PSA 78.95, QED 0.65