lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2Cl)c(N)n1
InChIKey: CCESUZZCBPIZGW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 261.71, ALogP 2.34, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(Cl)c2)c(N)n1
InChIKey: QUKDVGDLCXIKEW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 261.71, ALogP 2.34, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(N)n1
InChIKey: MIYOMHAXKOMECN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 261.71, ALogP 2.34, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)ccc2Cl)c(N)n1
InChIKey: WFPQNYAVINGECJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.16, ALogP 3, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(N)n1
InChIKey: CXTNSNJWLNNSPJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 296.16, ALogP 3, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: NWOPKJOQHVOYHU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.67, ALogP 4.28, HBA 5, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: UXJJTKDVZYQPDC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 397.65, ALogP 4.84, HBA 5, HBD 2, PSA 94.04, QED 0.62
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(-c2cc(Cl)ccc2Cl)c(N)n1
InChIKey: JNRVMLYCWHMQPS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.22, ALogP 3.62, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): COc1ccc(Cl)c(-c2ccc(NC(=O)c3conc3C)nc2N)c1
InChIKey: RKNXQTWHCQJWPQ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.79, ALogP 3.54, HBA 6, HBD 2, PSA 103.27, QED 0.74
Compound (SMILES): COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1
InChIKey: ZRJGMDIPCQOGNI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.8, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1-c1ccc(NC(=O)c2ccnn2C)nc1N
InChIKey: CNEOXGXBLPJVNS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 357.8, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.75
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(-c2ccccc2Cl)c(N)n1
InChIKey: DUMUZSONNAJMBG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 327.78, ALogP 2.97, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COc1ccc(Cl)c(-c2ccc(NC(=O)C(C)C)nc2N)c1
InChIKey: HWYLXBBMYUZNFH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.79, ALogP 3.59, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: RDOLGSKIVXYBET-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.33, ALogP 3.22, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): Cn1nncc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: RRCJRMMIGQKZFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.31, ALogP 2.61, HBA 7, HBD 2, PSA 107.95, QED 0.72
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)ccc1-c1ccccc1OC(F)(F)F
InChIKey: KVHIYIURFFIYHO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 373.33, ALogP 4.48, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(-c2ccc(F)cc2Cl)c(N)n1
InChIKey: HIJBBIOYIKRLCP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 345.77, ALogP 3.11, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CN(CCN)Cc1cn[nH]c1-c1ccc(F)cc1
InChIKey: WJJPSVIYQWOSFK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 248.31, ALogP 1.61, HBA 3, HBD 2, PSA 57.94, QED 0.84
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIKey: AHBGFVBNHAXGOD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.4, ALogP 2.13, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): NCCCCCOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c[nH]c2ccccc12
InChIKey: FDNSVTYLOLTZPS-PLACYPQZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR4
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.51, ALogP 0.62, HBA 6, HBD 5, PSA 114.97, QED 0.38
Compound (SMILES): NCCCCC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccc2ccccc2c1
InChIKey: QDGYKMOJPSPWSU-PLACYPQZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR5
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.48, ALogP 1.63, HBA 5, HBD 4, PSA 89.95, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2ccc3ccccc3c2)C[C@@H]1OC(C)=O
InChIKey: CMOXPJYMERTAPH-HVWQDESWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR4
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.59, ALogP 3.34, HBA 8, HBD 1, PSA 108.16, QED 0.31
Compound (SMILES): NCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccc2ccccc2c1
InChIKey: ZYVSCKPGUXZYLJ-SZRGUQLDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR4
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 628.86, ALogP 8.3, HBA 5, HBD 1, PSA 56.95, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-MUUNZHRXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1
InChIKey: ZNRCOWICXVSBFK-MHZLTWQESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 543.64, ALogP 5.46, HBA 4, HBD 4, PSA 108.14, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1
InChIKey: ZNRCOWICXVSBFK-HHHXNRCGSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 543.64, ALogP 5.46, HBA 4, HBD 4, PSA 108.14, QED 0.21
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIKey: OVVRQDCJYWDMFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 572.62, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCC(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIKey: JBPGVGKLUHRKDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 588.62, ALogP 6.35, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1cc(O)ccc12)c1ccc(F)cc1
InChIKey: PEAXKZJSQUEGLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 574.59, ALogP 6.04, HBA 4, HBD 2, PSA 61.8, QED 0.34
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)C1CC1
InChIKey: YKBMRTZYUFOORD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 554.57, ALogP 6.32, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): O=c1cc(OCc2cn(-c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)nn2)c2ccccc2o1
InChIKey: BMEBJGUNPGODRQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.56, ALogP 3.7, HBA 8, HBD 0, PSA 107.53, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c1)CC2
InChIKey: HARQORCUPUQUCR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.62, ALogP 3.72, HBA 10, HBD 0, PSA 125.99, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)c1)CC2
InChIKey: UUPRGGSXPLTBPN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 574.62, ALogP 3.72, HBA 10, HBD 0, PSA 125.99, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: ZLFJTVYJKNIKBW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
InChIKey: XRZXJDVPLUASHX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 320.27, ALogP 4.43, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3C)no2)cc1
InChIKey: NRYUAIFNRQXJMH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: CMYVEXGSBPBJHS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.14, ALogP 4.17, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: WNEJBJVALZSSCJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(C(=O)O)cc2)n1
InChIKey: JDKGUKAFQXKROH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 280.28, ALogP 3.41, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): Cc1ccccc1-c1noc(-c2cccc(C(=O)O)c2)n1
InChIKey: WHNBOVWEWUVNOZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human full length FXR expressed in HeLa cells cotransfected with pSG5-human RXR after 24 hrs by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 280.28, ALogP 3.41, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IUNGJZBZIIHJLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: QGKLLEYCXJRYRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KCCOADNQWWNYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2)c2ccccc21
InChIKey: CXGXVUHUGOMBIG-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.41, ALogP 4.88, HBA 4, HBD 0, PSA 39.82, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)n1c(-c2cn(C)c3ccccc23)nc2ccccc21
InChIKey: XLKAVECYRUPQQX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1cccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)c1
InChIKey: HIMJGMIFMSKIAO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc1
InChIKey: IIKFDGGKZOOCSR-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc1OC
InChIKey: KSELYBWVYBLOAY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1cc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc(OC)c1OC
InChIKey: WCBHLJKAWVLCPS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.49, ALogP 4.91, HBA 7, HBD 0, PSA 67.51, QED 0.39
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2Br)c2ccccc21
InChIKey: GGKGOHFRQSZIEB-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 430.31, ALogP 5.65, HBA 4, HBD 0, PSA 39.82, QED 0.36
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2cccc(Br)c2)c2ccccc21
InChIKey: HMBIKANAIOEYIX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.31, ALogP 5.65, HBA 4, HBD 0, PSA 39.82, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccccc1)cn2C
InChIKey: QQZCAFVIYFMIPB-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccccc1OC)cn2C
InChIKey: SVIBZJNYMZCEMQ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1cccc(C(=O)n2c(-c3cn(C)c4ccc(OC)cc34)nc3ccccc32)c1
InChIKey: SDQOQVAHHQYCIB-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccc(OC)cc34)nc3ccccc32)cc1
InChIKey: GOABWOSLQWDZIH-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccc(OC)c(OC)c1)cn2C
InChIKey: VAHDBEDPEPTZBX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 441.49, ALogP 4.91, HBA 7, HBD 0, PSA 67.51, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1cc(OC)c(OC)c(OC)c1)cn2C
InChIKey: MRDQNNGHWKHUSU-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 471.51, ALogP 4.92, HBA 8, HBD 0, PSA 76.74, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccccc1Br)cn2C
InChIKey: ZSWFDIOQJIGURP-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 460.33, ALogP 5.65, HBA 5, HBD 0, PSA 49.05, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1cccc(Br)c1)cn2C
InChIKey: FAVVNTXTTRMLKC-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 460.33, ALogP 5.65, HBA 5, HBD 0, PSA 49.05, QED 0.35
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2)c2cc(Br)ccc21
InChIKey: HVUOGWQSWDFNOM-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.31, ALogP 5.65, HBA 4, HBD 0, PSA 39.82, QED 0.36
Compound (SMILES): COc1ccccc1C(=O)n1c(-c2cn(C)c3ccc(Br)cc23)nc2ccccc21
InChIKey: PVAYFKZMRCVKOO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 460.33, ALogP 5.65, HBA 5, HBD 0, PSA 49.05, QED 0.35
Compound (SMILES): COc1cccc(C(=O)n2c(-c3cn(C)c4ccc(Br)cc34)nc3ccccc32)c1
InChIKey: OKENFYASJTYPBS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 460.33, ALogP 5.65, HBA 5, HBD 0, PSA 49.05, QED 0.35
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccc(Br)cc34)nc3ccccc32)cc1
InChIKey: UNMQYPPGCWRNNT-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.33, ALogP 5.65, HBA 5, HBD 0, PSA 49.05, QED 0.35
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccc(Br)cc34)nc3ccccc32)cc1OC
InChIKey: LIORNFPAEBIJIU-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 490.36, ALogP 5.66, HBA 6, HBD 0, PSA 58.28, QED 0.33
Compound (SMILES): COc1cc(C(=O)n2c(-c3cn(C)c4ccc(Br)cc34)nc3ccccc32)cc(OC)c1OC
InChIKey: HYCUDOCRMKOTBM-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.38, ALogP 5.67, HBA 7, HBD 0, PSA 67.51, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2Br)c2cc(Br)ccc21
InChIKey: RKBJAIHCBXNEIP-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 509.2, ALogP 6.41, HBA 4, HBD 0, PSA 39.82, QED 0.28
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2cccc(Br)c2)c2cc(Br)ccc21
InChIKey: XXDPWOWRUBGOTI-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.2, ALogP 6.41, HBA 4, HBD 0, PSA 39.82, QED 0.28
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: BAAMFQVLPJYVQQ-HZPDHXFCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.38, ALogP 2.11, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: NJNHOOFGKCHIFQ-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN(CCCc1ccccc1)[C@@H]1CCCC[C@H]1O
InChIKey: FUUZFYOXZOXIIK-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.24, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1c(Oc2ccc(F)cc2)c(OC(C)C)nn1-c1ccc(C2CC2)cn1
InChIKey: RDNHAVKDNYIJLE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Affinity On-target Cellular interaction (Measles Virus Inhibition Assay) EUB0000745a DHODH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.42, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: NMWHWNGAWSDIFW-LJAQVGFWSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.67, ALogP 5.93, HBA 3, HBD 4, PSA 95.25, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: NMWHWNGAWSDIFW-GDLZYMKVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 524.67, ALogP 5.93, HBA 3, HBD 4, PSA 95.25, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIKey: INNVRNIOVHJSQS-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIKey: INNVRNIOVHJSQS-MUUNZHRXSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-MHZLTWQESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-HHHXNRCGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1
InChIKey: BSKZOVBCAGHHCL-LJAQVGFWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.66, ALogP 6.07, HBA 3, HBD 4, PSA 95.25, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1
InChIKey: BSKZOVBCAGHHCL-GDLZYMKVSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.66, ALogP 6.07, HBA 3, HBD 4, PSA 95.25, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: HLWTUGVLYCATKY-OCEACIFDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.5, ALogP 4.23, HBA 5, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1
InChIKey: NPWPDDLAKMBGPN-CYYJNZCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.49, ALogP 4.37, HBA 5, HBD 1, PSA 69.53, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2cc(F)c(F)c(F)c2)CC1
InChIKey: PASOWIIUVYLHIV-BYYHNAKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 449.48, ALogP 4.51, HBA 5, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: JSGNRGPOORCANZ-SDNWHVSQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: VLVNADWTXMPIOQ-CYYJNZCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.51, ALogP 5.28, HBA 3, HBD 1, PSA 57.06, QED 0.46
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: OMHCFMMNQAVKBC-BYYHNAKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.5, ALogP 5.42, HBA 3, HBD 1, PSA 57.06, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: JZRSBDBOBRIPIA-ZQHSETAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 long receptor expressed in CHO cell membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.49, ALogP 5.56, HBA 3, HBD 1, PSA 57.06, QED 0.32
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: RBFMCJMIEVSALT-FMIVXFBMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.48, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C
InChIKey: ZKRWPAYTJMRKLJ-BTYIYWSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCCCNC(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1
InChIKey: DMKAPLAWGQGMFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.95, ALogP 3.42, HBA 5, HBD 2, PSA 81.58, QED 0.55
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HFQUPGBANBTKLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.54, ALogP 4, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QKAAUECANFAGOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.57, ALogP 3.37, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: BUVAGKGIBHOSMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 462.59, ALogP 3.38, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KGSZZVYNXYDZEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.01, ALogP 4.03, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NDHNYYRLBSTZNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 500.57, ALogP 4.39, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: GYSKALQVOMDDDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.62, ALogP 4.24, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1
InChIKey: ZXIDZCILUGSHNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QJGIKEDKMVPCFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.07, ALogP 4.89, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KUFHUQCIJOTNEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 528.62, ALogP 5.26, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: OOGYPFJFLNRENV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.62, ALogP 4.24, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCCC3c3ccccc3)C2=O)CC1
InChIKey: PJVKIZKDVPRLST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GMCBLGFSNMWJPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamic membrane by liquid scintillation analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.07, ALogP 4.89, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@H](C(=O)O)[C@@H](C)O)nn2)[C@H]1O
InChIKey: HQVOSEVSCDGUQL-FWNQUYODSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.35, ALogP -2.74, HBA 11, HBD 5, PSA 176.62, QED 0.32
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](Cc3ccccc3)C(=O)O)nn2)[C@H]1O
InChIKey: ASIGVFSXKZPGPK-FWCYYJLNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.42, ALogP -0.88, HBA 10, HBD 4, PSA 156.39, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](Cc3cc4ccccc4[nH]3)C(=O)O)nn2)[C@H]1O
InChIKey: FLWYQLLYRRHZLK-SIFVSHMBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.46, ALogP -0.4, HBA 10, HBD 5, PSA 172.18, QED 0.28
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](CCCCN)C(=O)O)nn2)[C@H]1O
InChIKey: TZGUDTMWQZNIST-GNIPQWQFSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.42, ALogP -2, HBA 11, HBD 5, PSA 182.41, QED 0.26
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](CC(=O)O)C(=O)O)nn2)[C@H]1O
InChIKey: ZZUUQEHADGTLDH-DVUZTGMRSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.33, ALogP -2.65, HBA 11, HBD 5, PSA 193.69, QED 0.29
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H]1O
InChIKey: TUXKMVKNLIWUSV-FWCYYJLNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.42, ALogP -1.18, HBA 11, HBD 5, PSA 176.62, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCOCCOCCn3cc(CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CWOMRYBCRVJMAE-OIKQYOQVSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human recombinant wild type galectin 3 first carbohydrate recognition domain after 60 mins by surface plasmon resonance immunosensor assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 879.82, ALogP -9.91, HBA 27, HBD 14, PSA 406.23, QED 0.05