lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CCOC(=O)N1CSC[C@H]1C(=O)O
InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.24, ALogP 0.6, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChIKey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.46, ALogP 1.85, HBA 10, HBD 2, PSA 134.49, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
InChIKey: SQSZANZGUXWJEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.95, ALogP 4.03, HBA 7, HBD 2, PSA 83.37, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-AUSIDOKSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 26489.9 nM (pChEMBL 4.579999923706055)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIKey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 208.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 446.64, ALogP 4.12, HBA 4, HBD 1, PSA 52.81, QED 0.73
Compound (SMILES): CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1239.45
Compound (SMILES): CC(N)CCCC(C)(C)O
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.25, ALogP 1.27, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JMUHBNWAORSSBD-WKYWBUFDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CCOC(=O)N1CSC[C@H]1C(=O)O
InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.24, ALogP 0.6, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChIKey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.46, ALogP 1.85, HBA 10, HBD 2, PSA 134.49, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
InChIKey: SQSZANZGUXWJEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of wild type JAK2 (unknown origin)
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.95, ALogP 4.03, HBA 7, HBD 2, PSA 83.37, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-AUSIDOKSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIKey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 341.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.64, ALogP 4.12, HBA 4, HBD 1, PSA 52.81, QED 0.73
Compound (SMILES): CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1239.45
Compound (SMILES): CC(N)CCCC(C)(C)O
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.25, ALogP 1.27, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JMUHBNWAORSSBD-WKYWBUFDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CCOC(=O)N1CSC[C@H]1C(=O)O
InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.24, ALogP 0.6, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChIKey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.46, ALogP 1.85, HBA 10, HBD 2, PSA 134.49, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-AUSIDOKSSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIKey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.64, ALogP 4.12, HBA 4, HBD 1, PSA 52.81, QED 0.73
Compound (SMILES): CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1239.45
Compound (SMILES): CC(N)CCCC(C)(C)O
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.25, ALogP 1.27, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 18388.2 nM (pChEMBL 4.739999771118164)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JMUHBNWAORSSBD-WKYWBUFDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 2.53, HBA 6, HBD 2, PSA 114.71, QED 0.64
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): CCOC(=O)N1CSC[C@H]1C(=O)O
InChIKey: XBJWOGLKABXFJE-YFKPBYRVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.24, ALogP 0.6, HBA 4, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1
InChIKey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.46, ALogP 1.85, HBA 10, HBD 2, PSA 134.49, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OBWASQILIWPZMG-QZMOQZSNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.92, ALogP 1.61, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIKey: NOZIJMHMKORZBA-KJCUYJGMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9338.1 nM (pChEMBL 5.03000020980835)
Descriptors: MW 591.56, ALogP 8.52, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIKey: WXXSNCNJFUAIDG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 2, PSA 138.07, QED 0.51
Compound (SMILES): CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: FJZZPCZKBUKGGU-AUSIDOKSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.55, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O
InChIKey: FIQOFIRCTOWDOW-BJLQDIEVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.62, ALogP 2.97, HBA 7, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2828.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.64, ALogP 4.12, HBA 4, HBD 1, PSA 52.81, QED 0.73
Compound (SMILES): CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: CUWODFFVMXJOKD-UVLQAERKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1239.45
Compound (SMILES): CC(N)CCCC(C)(C)O
InChIKey: LREQLEBVOXIEOM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.25, ALogP 1.27, HBA 2, HBD 2, PSA 46.25, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 11253.3 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JMUHBNWAORSSBD-WKYWBUFDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1237.52
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 1, PSA 51.16, QED 0.82
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AUFUWRKPQLGTGF-FMKGYKFTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.31, ALogP -1.14, HBA 10, HBD 1, PSA 142.99, QED 0.5
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52