lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CNCCS2)cc1
InChIKey: YAPWTYUHWOWUHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 209.31, ALogP 2.07, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCOc1ccc(C2CNCCS2)cc1
InChIKey: GGYNYZIHJHLRIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 223.34, ALogP 2.46, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCOc1ccc(C2CNCCS2)cc1
InChIKey: MHUSNQPPWZGBBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.37, ALogP 2.85, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCCCOc1ccc(C2CNCCS2)cc1
InChIKey: SHHIIRIFRIVAFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 251.39, ALogP 3.24, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): c1ccc(COc2ccc(C3CNCCS3)cc2)cc1
InChIKey: JTMKALFHDSWYGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.41, ALogP 3.64, HBA 3, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIKey: OWFLBMKLSVEXQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.58, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIKey: WWXJECJLRYIVOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.58, ALogP 5.95, HBA 4, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(F)c1
InChIKey: HRIVQOQOXZBHSD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.54, ALogP 6.08, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIKey: WIRJDSFCSUNLAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.55, ALogP 6.96, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)NO)cc23)c1
InChIKey: YTSHEQYHNLLMSR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.44, ALogP 3.42, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NO
InChIKey: CADRLZXVKIQPSG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.88, ALogP 4.62, HBA 7, HBD 3, PSA 105.6, QED 0.24
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(=O)NO)cc23)c1
InChIKey: XFDYLGGJRSOHKI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.47, ALogP 3.81, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: RQYVKBOWLRVISJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 462.91, ALogP 5.01, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1
InChIKey: KNHPQCFZWPOLFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.81, ALogP 6.73, HBA 4, HBD 2, PSA 68.18, QED 0.3
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIKey: LHGXUNFGKTTZQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.25, ALogP 7.38, HBA 4, HBD 2, PSA 68.18, QED 0.27
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCc1ccccc1
InChIKey: DWWNKZZQDZOLGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 525.83, ALogP 6.77, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Cl)cnn1C
InChIKey: GGJYDEZYCACGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 391.26, ALogP 5.05, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: QJXZQIYIFNIJIO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 478.61, ALogP 6.28, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PVJNWPXQHNFPOR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.65, ALogP 6.45, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): COc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HWGMUVSZGFXYSD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.65, ALogP 6.15, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(F)c32)c1C
InChIKey: UQQZPUPMXFCRML-QINSGFPZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Enzyme-Linked Immunosorbent Assay (ELISA): Inhibition of Compound IIa, IIb, IIc and IId on the Activity of Catalyzing Substrate Phosphorylation of KDR (VEGFR2) Protein Tyrosine Kinase at the Molecular Level.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)c2ccccc12
InChIKey: VFCXONOPGCDDBQ-AQTBWJFISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.39, ALogP 4.4, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4cccc(Cl)c4)c3)ccc2s1
InChIKey: KLSYBMLSGSWECV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.91, ALogP 6.08, HBA 3, HBD 2, PSA 59.1, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(Cl)cc4)c3)ccc2s1
InChIKey: NMIDQZURHAQFLL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.91, ALogP 6.08, HBA 3, HBD 2, PSA 59.1, QED 0.32
Compound (SMILES): COc1cccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)c1
InChIKey: NHKAFDQMSZHTJW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 388.49, ALogP 5.44, HBA 4, HBD 2, PSA 68.33, QED 0.34
Compound (SMILES): COc1ccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1
InChIKey: HITBRYNXUXSMAE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 388.49, ALogP 5.44, HBA 4, HBD 2, PSA 68.33, QED 0.34
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: MIGGRYBADDWXIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.34, ALogP 3.2, HBA 5, HBD 1, PSA 85.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1
InChIKey: KSXBJBDPHYBSET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.44, ALogP 3.97, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(F)c1
InChIKey: REBKSXOXFFOVNC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.54, ALogP 6.08, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: BCWGHIPBCVXSKW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 531.55, ALogP 6.96, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)c(Cl)c1
InChIKey: FWASKMZBRDMIFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.99, ALogP 6.59, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3F)ccc2CCC(=O)O)c1
InChIKey: GZDWUKOMCIOVJR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2cccs2)c1=O
InChIKey: RRZLRRTWZKEJME-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.48, ALogP 2.67, HBA 7, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in Escherichia coli
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1F
InChIKey: ISCACOSJZYPVNU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 452.49, ALogP 4.34, HBA 7, HBD 3, PSA 105.6, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: OYAHQWRTIPQZIR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 569.03, ALogP 6.59, HBA 8, HBD 3, PSA 114.83, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: VCHNOCSZCQRIQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.81, ALogP 4.39, HBA 4, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1-c1c(Br)cnn1C
InChIKey: CLAZIASNFJPUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.15, ALogP 5.81, HBA 4, HBD 2, PSA 68.18, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C
InChIKey: YMVIRCYNRMVMJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 437.24, ALogP 4.78, HBA 4, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIKey: COSPVUFTLGQDQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 437.24, ALogP 4.78, HBA 4, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Cl)cnn1C
InChIKey: UKZQBKVXASGHBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 392.79, ALogP 4.67, HBA 4, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CBDZLOJIUYHCHO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.67, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.27
Compound (SMILES): COc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
InChIKey: RFHHKLHLLXMGOX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 550.7, ALogP 6.17, HBA 5, HBD 0, PSA 51.24, QED 0.24
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: POPQMMOUZVBXFY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1
InChIKey: JTNDORAWCIEWNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 0.14, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1Cl
InChIKey: DSNJJTFFMQNNPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 269.73, ALogP 0.8, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1Br
InChIKey: FKGFLJZEVNCAEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 314.18, ALogP 0.91, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): Cc1ccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1
InChIKey: VYPHWRAGHDTBJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.49, ALogP 5.74, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(F)c(F)c4)c3)ccc2s1
InChIKey: VHKLZCDUQJPPBA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.45, ALogP 5.71, HBA 3, HBD 2, PSA 59.1, QED 0.34
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(Cl)c(F)c4)c3)ccc2s1
InChIKey: NBNSPGSHYMSCCB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 410.9, ALogP 6.22, HBA 3, HBD 2, PSA 59.1, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(F)c(Cl)c4)c3)ccc2s1
InChIKey: APTYSCMWEHRULQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.9, ALogP 6.22, HBA 3, HBD 2, PSA 59.1, QED 0.3
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C2CCCCC2)cc1
InChIKey: VZHDJLSVEVWQPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.49, ALogP 4.35, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1
InChIKey: KDFWMEDNCJHMME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.45, ALogP 3.5, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1Cl
InChIKey: OAGYFZOVBMHMGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.23, ALogP 3.61, HBA 4, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1
InChIKey: ZXUGZUFNBZCHCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.68, ALogP 3.72, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
InChIKey: HIEGRUYLQKZYQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.81, ALogP 3.27, HBA 4, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3)ccc2CCC(=O)O)c1
InChIKey: UGNHEAQVFRJTQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccccc2)c1=O
InChIKey: JWRMFLBWDBNHOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.47, ALogP 2.62, HBA 7, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccccc2)c1=O
InChIKey: KGABEINPFFTCPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 364.4, ALogP 2.15, HBA 7, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CN(C)CCOc1cccc(Br)n1
InChIKey: GBZVFQICYGHZFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 245.12, ALogP 1.78, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cccc(SCCN(C)C)n1
InChIKey: CCRVVFQJXRBXDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 286.44, ALogP 4.02, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): Cc1cccc(C)c1-c1cccc(OCCN(C)C)n1
InChIKey: JHBWHUYJOTVNEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.38, ALogP 3.31, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CN(C)CCSc1cccc(-c2ccoc2)n1
InChIKey: CAQQSLIUPHPLBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 248.35, ALogP 3, HBA 4, HBD 0, PSA 29.27, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC1
InChIKey: QUXRBJHZZIKTTG-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 545.6, ALogP 3.07, HBA 7, HBD 2, PSA 142.03, QED 0.42
Compound (SMILES): O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO
InChIKey: DGORACVWOLFYBN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.88, ALogP 5, HBA 6, HBD 3, PSA 96.37, QED 0.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: FEOPLVISXFSHGK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.96, ALogP 5.03, HBA 8, HBD 3, PSA 114.83, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C
InChIKey: YYMVSSUNYFFUMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 392.79, ALogP 4.67, HBA 4, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: LGBYNYFPEYOEJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.26, ALogP 6.54, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C
InChIKey: GQIUEHHCLZDZIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 492.81, ALogP 6.43, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C
InChIKey: FYBKVSDLSUOGGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.71, ALogP 6.17, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(O)cc2)N1
InChIKey: UPDDIBZITPTASO-VMPITWQZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.57, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)O)CN2Cc1ccccc1
InChIKey: KCMCHPLAMOCHAG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.35, ALogP 3.27, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIKey: UQEYHZANEBZUSS-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: UAEWMWAZJFGSNI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BYYRFINHECQVAV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2c1CCCC2
InChIKey: AVBLUIHURQRIDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.42, ALogP 2.64, HBA 5, HBD 3, PSA 96.85, QED 0.69
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccnc1O
InChIKey: BZXHNKSSHVVGRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP -0.15, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnccc1Cl
InChIKey: FJZDMBYDDXBLAU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 269.73, ALogP 0.8, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): O=C(NCCN1CCOCC1)c1cncc(Br)c1
InChIKey: HRJAFCAVJHVTOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 314.18, ALogP 0.91, HBA 4, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCOCC2)cn1
InChIKey: NXECYPXVEDYKAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 0.45, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(F)nc1
InChIKey: GHLPFUPTLVEUTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.28, ALogP 0.28, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)nc1
InChIKey: DWSIBMFUHQAQMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 269.73, ALogP 0.8, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(O)nc1
InChIKey: BNPSDTRXYVPPCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP -0.15, HBA 5, HBD 2, PSA 74.69, QED 0.78
Compound (SMILES): COc1cc(-c2nc(=O)c3c([nH]2)sc2ccc(C)cc23)ccc1OCC(=O)O
InChIKey: ZSHHZCRNJBWKKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 396.42, ALogP 3.59, HBA 6, HBD 2, PSA 101.51, QED 0.53
Compound (SMILES): COC(=O)C(C)Oc1cccc2sc(C(=N)N)cc12
InChIKey: XQRCKSBCQMSIKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.33, ALogP 2.13, HBA 5, HBD 2, PSA 85.4, QED 0.51
Compound (SMILES): N=C(N)c1cc2ccc(OCc3cccnc3)cc2s1
InChIKey: CEPDRGRLWXECQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 283.36, ALogP 3.16, HBA 4, HBD 2, PSA 71.99, QED 0.57
Compound (SMILES): N=C(N)c1cc2ccc(OCc3cccs3)cc2s1
InChIKey: HMOXMZSYJXHPOX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 288.4, ALogP 3.83, HBA 4, HBD 2, PSA 59.1, QED 0.57
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OC(C(N)=O)c4ccc(F)cc4)c3)ccc2s1
InChIKey: DYSGBMMZEKOKHY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.48, ALogP 4.6, HBA 4, HBD 3, PSA 102.19, QED 0.31
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1F
InChIKey: LYTIZLZUJXQGMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.23, ALogP 3.21, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: XNINKDZENPNJEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.81, ALogP 3.35, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: IDSPRFFWTZLWAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.36, ALogP 3.59, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1
InChIKey: RMQMGLLPWMBHHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 2.25, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: LTQDCRMWPLCXPI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPARgamma receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.79, ALogP 1.94, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(Cl)cc3)ccc2CCC(=O)O)c1
InChIKey: GDNZFYOGEPYRIK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C#N)ccc2CCC(=O)O)c1
InChIKey: LMHJZQZWNNKCMM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(C#N)cc3)ccc2CCC(=O)O)c1
InChIKey: XWKSWMRPJUAMIZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2cccs2)c1=O
InChIKey: BIBLAKNTLNUCAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 386.5, ALogP 2.68, HBA 8, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2cccs2)c1=O
InChIKey: SHCXDZDXJJTJPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.43, ALogP 2.21, HBA 8, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O
InChIKey: DMAYTDCOEDIJLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 416.45, ALogP 2.9, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC[S+]([O-])CC)c1=O
InChIKey: RINZBUYGVPLSEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.47, ALogP 1.73, HBA 6, HBD 1, PSA 95.74, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO
InChIKey: SNGQUXXOIHSAPK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.94, ALogP 4.96, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCCC(=O)NO
InChIKey: IXWWFHBAOSNFBD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.98, ALogP 5.72, HBA 7, HBD 3, PSA 96.37, QED 0.14
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1S(=O)(=O)CCCCCCC(=O)NO
InChIKey: FMDQBAXOPXWFEH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 510.98, ALogP 4.4, HBA 8, HBD 3, PSA 130.51, QED 0.2
Compound (SMILES): COc1cc2ncnc(NCc3ccc(Cl)c(F)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: NEZCKIVFZVYNMQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 478.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 476.94, ALogP 4.88, HBA 7, HBD 3, PSA 105.6, QED 0.19
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)c1no[n+]([O-])c1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GMWNPLNJXHHCBT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.26, ALogP 1.59, HBA 9, HBD 0, PSA 173.39, QED 0.26
Compound (SMILES): O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1
InChIKey: HIYZMSMAHUDEIQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.23, ALogP -0.21, HBA 7, HBD 3, PSA 147.33, QED 0.4
Compound (SMILES): COc1ccc(/C=C2/CN(CCCC(=O)O)C(=O)C2=O)cc1
InChIKey: OINKBONQZUNQFI-XFXZXTDPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.31, ALogP 1.35, HBA 4, HBD 1, PSA 83.91, QED 0.63