lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: IZTUOVOTDRDXOG-MRXNPFEDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.49, ALogP 3.24, HBA 7, HBD 3, PSA 87.89, QED 0.54
Compound (SMILES): CC[C@H](CO)Nc1nc(NC(c2ccccc2)c2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: TVKNGTKVRLWUPH-HXUWFJFHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 4.79, HBA 7, HBD 3, PSA 87.89, QED 0.35
Compound (SMILES): CCCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@H](CC)CO)nc21
InChIKey: PTPNINOMIJBPHY-OAQYLSRUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 4.7, HBA 7, HBD 3, PSA 87.89, QED 0.34
Compound (SMILES): CCCn1cnc2c(NC(c3ccccc3)c3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: LECODPVGGAGDDA-HXUWFJFHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 4.62, HBA 7, HBD 3, PSA 87.89, QED 0.34
Compound (SMILES): CCCn1cnc2c(NCCc3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: OLSPDWKXGBVJIO-MRXNPFEDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.49, ALogP 3.07, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: LKXPLOHGQSEPEM-OAHLLOKOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.46, ALogP 3.03, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CCCn1cnc2c(Nc3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: WXGAMNRTIDTWHG-CYBMUJFWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 3.16, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: FAUOEZQOXBUMAX-CONSDPRKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTP gammaS binding assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 534.83, ALogP 7.67, HBA 4, HBD 2, PSA 46.94, QED 0.22
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-ACHIHNKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTP gammaS binding assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): CCCN(CCCCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: ZXPLFBMDBNQTIP-HEVIKAOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 576.91, ALogP 8.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): CCCN(CCCCCCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: YOHFJNHKEUZNTC-ZPGRZCPFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.96, ALogP 9.62, HBA 4, HBD 2, PSA 46.94, QED 0.14
Compound (SMILES): CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1
InChIKey: WFWBTUDCRNGUJQ-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 331.54, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): CCCN(CCCCCCCCCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HVFVTDPHUINJDO-SANMLTNESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.64, ALogP 6.93, HBA 2, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): CCCN(CCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DTBWPACMEMXXSN-ZEQRLZLVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.64, ALogP 4.94, HBA 4, HBD 2, PSA 46.94, QED 0.58
Compound (SMILES): CCCN(CCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IXVCYXLRBYFANX-UIOOFZCWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.69, ALogP 5.72, HBA 4, HBD 2, PSA 46.94, QED 0.42
Compound (SMILES): CCCN(CCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: VVGHVCRBPYKJEP-SVBPBHIXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 478.72, ALogP 6.11, HBA 4, HBD 2, PSA 46.94, QED 0.36
Compound (SMILES): CCCN(CCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: VXMCESXCRDMCQJ-NSOVKSMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 492.75, ALogP 6.5, HBA 4, HBD 2, PSA 46.94, QED 0.31
Compound (SMILES): CCCN(CCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: CIDCPLKTGCFTOZ-VMPREFPWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.78, ALogP 6.89, HBA 4, HBD 2, PSA 46.94, QED 0.27
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): CC1(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC(C)(C)N1
InChIKey: PBNPHBXRMOAALS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 534.66, ALogP 5.95, HBA 7, HBD 4, PSA 130.41, QED 0.31
Compound (SMILES): CC[C@@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-NIQXDKTISA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to human TSPO
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: DVZHRCBQTQUFHQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate after 30 mins by gamma counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 402.46, ALogP 2.24, HBA 7, HBD 0, PSA 85.91, QED 0.49
Compound (SMILES): CCN(Cc1cccnc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: QTOFQYFSFBFQKX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate after 30 mins by gamma counting
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 402.46, ALogP 2.24, HBA 7, HBD 0, PSA 85.91, QED 0.49
Compound (SMILES): CN(Cc1cccnc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: SEPYNUDPEWVUGL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C]-PK-11195 from TPSO in Sprague-Dawley rat brain homogenate after 30 mins by gamma counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.43, ALogP 1.85, HBA 7, HBD 0, PSA 85.91, QED 0.52
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FSRHSHDFSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FYZYNONXSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: JLNJTZNPYKJRPB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 410.51, ALogP 5.31, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.NC1CCCCC1
InChIKey: KQVYIGLKGUWHDO-XXIQNXCHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 599.82
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.NC1CCCCC1
InChIKey: KQVYIGLKGUWHDO-JMAPEOGHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 599.82
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CCF
InChIKey: YYXOKPOCUHEGJE-JJXSEGSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.81, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QUFQQFYKFBCORO-HOEBCYHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 804.95, ALogP 4.5, HBA 6, HBD 6, PSA 186.72, QED 0.08
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 0.103 nM (pChEMBL 9.989999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 0.239 nM (pChEMBL 9.619999885559082)
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: IEOKCLLMHXVIJQ-YANNGAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 0.413 nM (pChEMBL 9.380000114440918)
Descriptors: MW 842.01, ALogP 5.69, HBA 6, HBD 5, PSA 170.93, QED 0.08
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 1.69 nM (pChEMBL 8.770000457763672)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 1.03 nM (pChEMBL 8.989999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in HEK293 cells by [35S]GTP binding assay
Measurement: ED50 = 0.475 nM (pChEMBL 9.319999694824219)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC4CCN(CCCC(=O)c5ccccc5C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: SMZSZJJPCBPLCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 871.18, ALogP 8.29, HBA 9, HBD 1, PSA 143.07, QED 0.03
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1.Cl
InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay in presence of para-LRB-AC42
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)CCCN1CCC(CCCCCN)CC1
InChIKey: DXPBRIOEFRSDGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay in presence of para-LRB-AC42
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.52, ALogP 4.19, HBA 3, HBD 1, PSA 46.33, QED 0.52
Compound (SMILES): CCCCNCCCOc1cccc(O)c1C(=O)CC
InChIKey: RBEUBQVTOJCUNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 279.38, ALogP 3.14, HBA 4, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): CCC(=O)c1c(O)cccc1OCCCNc1ccc(C)cc1
InChIKey: ZRDHSEUMRVICEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.4, ALogP 4.17, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CCC(=O)c1c(O)cccc1OCCCNc1ccc(OC)cc1
InChIKey: RVDZVAWTTHZCTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 329.4, ALogP 3.87, HBA 5, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): CCOC(=O)C(CCCOc1cccc(OCCN(C)C)c1C(=O)CC)C(=O)OCC
InChIKey: PAGMCNVFJWOEMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 437.53, ALogP 3.12, HBA 8, HBD 0, PSA 91.37, QED 0.18
Compound (SMILES): CC1CC(C)CN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: UHNFSUXPSFACER-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 419.48, ALogP 4.41, HBA 6, HBD 2, PSA 95.67, QED 0.49
Compound (SMILES): CC1CC(C)CN(c2cc(NCCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: ICKJYJIRMIKHLF-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 433.51, ALogP 4.8, HBA 6, HBD 2, PSA 95.67, QED 0.42
Compound (SMILES): CC1CCCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: RBQPWCHLDJQFFJ-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.45, ALogP 4.16, HBA 6, HBD 2, PSA 95.67, QED 0.51
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: YGRUYJMHAMMXRP-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 463.49, ALogP 3.71, HBA 8, HBD 2, PSA 121.97, QED 0.4
Compound (SMILES): O=C1CCN(c2cc(Nc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: SKOKSYNLUCUEJA-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 4.65, HBA 7, HBD 2, PSA 112.74, QED 0.4
Compound (SMILES): CC1CCCN(c2cc(NCCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: AOCIWIKUPLIYPA-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 4.55, HBA 6, HBD 2, PSA 95.67, QED 0.44
Compound (SMILES): CC1CC(C)CN(c2cc(Nc3cccc(C(=O)O)c3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: JCSCTLYOWGTOJL-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.53, ALogP 5.96, HBA 6, HBD 2, PSA 95.67, QED 0.34
Compound (SMILES): COC(=O)c1cccc(Nc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIKey: NRGWKNRHSWOLIR-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.53, ALogP 5.95, HBA 7, HBD 1, PSA 84.67, QED 0.33
Compound (SMILES): CC1CC(C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: HQQHYDSAYJUPSU-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 5.96, HBA 6, HBD 2, PSA 95.67, QED 0.34
Compound (SMILES): O=C(O)c1cccc(Nc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
InChIKey: UAEULQWANHYLGJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of proteolytic activity of urokinase-type plasminogen activator in human H1299 cells assessed as matrix metalloprotease activity after 24 hrs by gelatin zymography assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.5, ALogP 5.86, HBA 6, HBD 2, PSA 95.67, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C)C(=O)c1c(O)c(Br)cc(Nc3cccc(C(=O)O)c3)c1C2=O
InChIKey: ZUYAFKNBAZQDCZ-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 466.29, ALogP 4.99, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)c1cccc(Nc2cc(Br)c(OCc3ccccc3)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: NPHWBYOHJXKYQX-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 528.36, ALogP 6.25, HBA 5, HBD 2, PSA 92.7, QED 0.27
Compound (SMILES): CC(C)Oc1c(Br)cc(Nc2cccc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JAOAECBQECSWBJ-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of urokinase receptor binding to uPA amino terminal fragment by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.31, ALogP 5.45, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): O=C(O)c1c(O)cc(O)cc1CCc1ccc(Cc2nc3ccccc3o2)cc1
InChIKey: FIRRKFNSARLTHM-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophotometric analysis
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 389.41, ALogP 4.31, HBA 5, HBD 3, PSA 103.79, QED 0.45
Compound (SMILES): CC(C)N(Cc1ncc[nH]1)c1ccc(Cl)cc1
InChIKey: ALZKWJTZAKQPSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1ncc[nH]1)c1ccccc1
InChIKey: FLUNLUFFEQTLNP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 215.3, ALogP 2.82, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIKey: QGZAJIFGXCMZIC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CCN(Cc1ncc[nH]1)c1ccccc1
InChIKey: NJQRVKADLQLPEZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 201.27, ALogP 2.44, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CN(Cc1ncc[nH]1)c1ccccc1
InChIKey: XRHRPVSOSDWQFB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 187.25, ALogP 2.05, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): c1ccc(NCc2ncc[nH]2)cc1
InChIKey: LKTOVFRMNAMQMZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 173.22, ALogP 2.02, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: AOHLEOYTKMSKPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: QTQMKNGHALLZKU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.19, ALogP 4.13, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: KZBNGNUZGDEUKC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.19, ALogP 4.13, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1c[nH]cn1)c1ccccc1F
InChIKey: DHKRVJWEQLPVBA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 233.29, ALogP 2.96, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(C)N(Cc1c[nH]cn1)c1cccc(F)c1
InChIKey: HEUCYCGZZOKAMQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 233.29, ALogP 2.96, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(F)cc1
InChIKey: VRTRCQWZSDTCHC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 233.29, ALogP 2.96, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: DCFNZAPUZDWYSA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 245.33, ALogP 2.83, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): COc1ccc(N(Cc2c[nH]cn2)C(C)C)cc1
InChIKey: WVVVJKFSBIWQSW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 245.33, ALogP 2.83, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): CC(C)N(Cc1c[nH]cn1)c1cccc(S(C)(=O)=O)c1
InChIKey: IKJOTFHMLKRHPF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 293.39, ALogP 2.23, HBA 4, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: IIUBDHLOHUCRSC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 221.69, ALogP 2.7, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: ZARRGCILTZSYCE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 235.72, ALogP 3.09, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CC(C)(C)N(Cc1c[nH]cn1)c1cccc(Cl)c1
InChIKey: WRWBNNUVFFKJEF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 263.77, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1c[nH]cn1)c1ccccn1
InChIKey: BKEVFDHIHCVQBH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 216.29, ALogP 2.22, HBA 3, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1
InChIKey: HXJNMJJXCIYGOW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 246.31, ALogP 2.23, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): CC(C)N(Cc1c[nH]cn1)c1nccc(Cl)n1
InChIKey: ARRGJKBMQMDSEB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 251.72, ALogP 2.27, HBA 4, HBD 1, PSA 57.7, QED 0.85
Compound (SMILES): CCN(Cc1c[nH]cn1)c1nccc(OC)n1
InChIKey: KFAVIMMGXZFASQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 233.28, ALogP 1.23, HBA 5, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): CCc1cccc(CC)c1CC1=NCCN1
InChIKey: WYQAIMKBOICTHH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 216.33, ALogP 2.36, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CC(C)c1cccc(C(C)C)c1CC1=NCCN1
InChIKey: DKKUTAXDUDGAMK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 244.38, ALogP 3.48, HBA 2, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): FC(F)(F)c1cccc(C(F)(F)F)c1CC1=NCCN1
InChIKey: JBRMZMKFGQYZBS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 296.21, ALogP 3.27, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): c1ccc(Cc2ncc[nH]2)cc1
InChIKey: NAPDOWNULRULLI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 158.2, ALogP 2, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Clc1cccc(Cl)c1Cc1ncc[nH]1
InChIKey: HBZHCGKSSDKJIJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 227.09, ALogP 3.31, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): Cc1cccc(C)c1Cc1ncc[nH]1
InChIKey: JCVUVPHGAUSZDP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 186.26, ALogP 2.62, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CCc1cccc(CC)c1Cc1ncc[nH]1
InChIKey: NIRASHDWADNQJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-HT1A receptor by CEREP assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 214.31, ALogP 3.13, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): CC(C)c1cccc(C(C)C)c1Cc1ncc[nH]1
InChIKey: HGNWYBNUXYACPU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 242.37, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(C(F)(F)F)c1Cc1ncc[nH]1
InChIKey: GXDIEWFQYIHFCO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.2, ALogP 4.04, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): c1ccc(CCc2c[nH]cn2)cc1
InChIKey: UFVVSLRERVDQAI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 172.23, ALogP 2.19, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): c1ccc(NCc2c[nH]cn2)cc1
InChIKey: AUZUSOIPPYQZQA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 173.22, ALogP 2.02, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CN(Cc1cnc[nH]1)c1ccccc1
InChIKey: VWXWLDOGZCBVFN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 187.25, ALogP 2.05, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZAOIDGNRHJWXTG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 201.27, ALogP 2.44, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZJORNDARWIBRJD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 215.3, ALogP 2.82, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): c1ccc(N(Cc2c[nH]cn2)c2ccccc2)cc1
InChIKey: RBMRXSZSDPYCHD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 249.32, ALogP 3.75, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): c1ccc(N(Cc2c[nH]cn2)C2CC2)cc1
InChIKey: PAPDNFKIZNYXSW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 213.28, ALogP 2.58, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): c1ccc2c(c1)CCN2Cc1c[nH]cn1
InChIKey: VYUQNNKMTZGJOL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 199.26, ALogP 1.97, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): c1ccc2c(c1)CCCN2Cc1c[nH]cn1
InChIKey: BEIOOMXWXHHPHG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 213.28, ALogP 2.36, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)c2cc(N)ccc2O)=C[C@@H]1NC(=N)N
InChIKey: UCIKDKZPWCNLIQ-RSACRBQFSA-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 Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 525.52, ALogP -2.58, HBA 12, HBD 9, PSA 259.77, QED 0.04
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12
InChIKey: UVJYAKBJSGRTHA-CUZKYEQNSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 17418.07 nM (pChEMBL 4.760000228881836)
Descriptors: MW 246.31, ALogP 2.37, HBA 3, HBD 0, PSA 38.83, QED 0.28
Compound (SMILES): Fc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c(F)c1
InChIKey: VEYCZBOQOUBOIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.88, ALogP 5, HBA 4, HBD 0, PSA 33.43, QED 0.62