lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WVNSYHVZQAASSJ-GLHCAIBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 745.92, ALogP 4.36, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WFQWSOUNVMCTDA-JJJXQQJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 802.03, ALogP 5.92, HBA 6, HBD 5, PSA 170.93, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(C3CCCCC3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSUOWPNLSUAGQP-YANNGAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 848.06, ALogP 6.07, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2cccc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMKSIGFUTVKOI-FFBMCEGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CQOAPYWHJVMCBI-FFBMCEGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1.Cl
InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at EGFP-fused human full length M1 receptor expressed in HEK293 cells assessed as induction of calcium response by fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: AOHLEOYTKMSKPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: DCFNZAPUZDWYSA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 245.33, ALogP 2.83, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1
InChIKey: HXJNMJJXCIYGOW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 246.31, ALogP 2.23, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZJORNDARWIBRJD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 215.3, ALogP 2.82, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: ICUSIXLCKGVCSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSIIIHISTLWEPM-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q6Q793
Assay: Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 320.33, ALogP 0.86, HBA 4, HBD 4, PSA 121.88, QED 0.54
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: MAKSKQQRSUORDZ-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q6Q793
Assay: Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 348.38, ALogP 1.9, HBA 5, HBD 3, PSA 110.88, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: NLOONHWUUBBYCD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q6Q793
Assay: Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 362.37, ALogP 0.38, HBA 4, HBD 6, PSA 157.76, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(F)cc1
InChIKey: APTVKHQLUJFYAC-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1
InChIKey: UIVAIANIXTWVHO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.76, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta using [gamma-33P]ATP by AlphaScreen analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: UQYBANUOFYJXRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LPQNHUUMWHCKNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 480.94, ALogP 2.01, HBA 11, HBD 3, PSA 167.13, QED 0.3
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: MYQDIPJMQYEWIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 406.86, ALogP 1.99, HBA 9, HBD 3, PSA 148.67, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KLMZZLVCEDUTEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.35, ALogP 2.49, HBA 9, HBD 3, PSA 151.91, QED 0.46
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: FRYSRHHJWNBUDF-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of wild type Influenza A virus A/WSN/1933(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.42, ALogP 1.43, HBA 5, HBD 5, PSA 146.76, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ICBWFOBAWJKURO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.71, ALogP 2.96, HBA 7, HBD 1, PSA 102.66, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: DRHNPWMFAGWFPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: YOFJPZPGHXWQJB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC
InChIKey: RQJPWNOKFLOHKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by scintillation counting
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.55, ALogP 5.28, HBA 5, HBD 0, PSA 55.15, QED 0.48
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: KACFULGJRBQUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.42, ALogP 3.61, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: NXMKARVYFGLOGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: HFQXITZIZRQNOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.4, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: KFNKEQGGZGZQRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 462.4, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: RFZPNNMXKDPBMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.39, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ULSNREWBZRGBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.47, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: BKNFVLJTRIWUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 454.47, ALogP 4.6, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: STRRJWGQVOFPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.43, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: RFXXESOWGZZTJX-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.42, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): O=Cc1ccnc2c1ccc1c(C=O)ccnc12
InChIKey: HCJOBZLFARGFLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 267.72, ALogP 3.86, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIKey: KSACKJIWQPGKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cnc2c(ccc3cccnc32)c1
InChIKey: PBIOPYCIDCAUBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki = 7137 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 muscarinic receptor
Measurement: Ki = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 8135 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 dopamine receptor
Measurement: Ki = 2979 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Agonist activity at L-type Cav1.3 expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRbeta phosphorylation in human MG63 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRbeta phosphorylation in human MG63 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 314.47, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1
InChIKey: GRHRNWSXMRDJHN-UAPYVXQJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 323.44, ALogP 3.65, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
InChIKey: LQOGSAVOXSCLHL-RZDIXWSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 334.89, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: YMADPMQZDGZXGA-CALCHBBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: DJRDLCHHQYHQQK-UKIBZPOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1.Cl
InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human full length M1 receptor expressed in HEK293 cells assessed as induction of calcium response by fluorescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: ICUSIXLCKGVCSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1
InChIKey: UIVAIANIXTWVHO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 257.76, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf using [gamma-33P]ATP by AlphaScreen analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LPQNHUUMWHCKNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.94, ALogP 2.01, HBA 11, HBD 3, PSA 167.13, QED 0.3
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: MYQDIPJMQYEWIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.86, ALogP 1.99, HBA 9, HBD 3, PSA 148.67, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KLMZZLVCEDUTEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110alpha expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 470.35, ALogP 2.49, HBA 9, HBD 3, PSA 151.91, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ICBWFOBAWJKURO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.71, ALogP 2.96, HBA 7, HBD 1, PSA 102.66, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: DRHNPWMFAGWFPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of cytochrome P450 2C19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: YOFJPZPGHXWQJB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O
InChIKey: NDIUYMHNCUTVGE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.47, ALogP 3.83, HBA 8, HBD 3, PSA 108.9, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.Cl
InChIKey: BEEHSLSPGRHYOZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 5392 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 2338 nM (pChEMBL 5.630000114440918)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1B receptor
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to M1 muscarinic receptor
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to alpha2C adrenergic receptor
Measurement: Ki = 1783 nM (pChEMBL 5.75)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 5325 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of human MLCK
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to PDGFRbeta expressed in HEK-293 cells
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to PDGFRbeta expressed in HEK-293 cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 314.47, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
InChIKey: LQOGSAVOXSCLHL-RZDIXWSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.89, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: YMADPMQZDGZXGA-CALCHBBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: DJRDLCHHQYHQQK-UKIBZPOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-n-alpha-methylhistamine from human histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: ICUSIXLCKGVCSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by AlphaScreen analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44