lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-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 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-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 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C
InChIKey: ZCKKHYXUQFTBIK-KTKRTIGZSA-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 284.38, ALogP 1.41, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: LVWZTYCIRDMTEY-UHFFFAOYSA-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 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIKey: CIDUJQMULVCIBT-MQDUPKMGSA-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 475.59, ALogP -3.2, HBA 12, HBD 8, PSA 199.73, QED 0.18
Compound (SMILES): CC(C)(N)Cc1ccccc1
InChIKey: DHHVAGZRUROJKS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): C#CC1(OC(N)=O)CCCCC1
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIKey: CESYKOGBSMNBPD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.24, ALogP 0.6, HBA 5, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-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 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: MKPDWECBUAZOHP-AFYJWTTESA-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 392.47, ALogP 1.75, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-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 268.27, ALogP -1.18, HBA 8, HBD 4, PSA 112.13, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-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 368.47, ALogP 1.94, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
InChIKey: ZVYIZSNCEAHMCF-UNTBIKODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10 by fluorometric assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QQOBRRFOVWGIMD-OJAKKHQRSA-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 371.3, ALogP -1.74, HBA 11, HBD 1, PSA 155.88, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: HHHKFGXWKKUNCY-FHWLQOOXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.62
Compound (SMILES): CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-FFGRCDKISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: BTFMCMVEUCGQDX-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 410.58, ALogP 4.98, HBA 5, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1
InChIKey: ANZXOIAKUNOVQU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 119.33 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: NBMKJKDGKREAPL-DVTGEIKXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.92, ALogP 2.17, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIKey: YTKUWDBFDASYHO-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 358.27, ALogP 3.26, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: VGZSUPCWNCWDAN-UHFFFAOYSA-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 324.4, ALogP 2.21, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CN[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WCBMZHEXSA-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 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-SEYHBJAFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-HSQYWUDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptamine 2C receptor binding site by using [3H]-MES as a radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCC(C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 220.31, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)O
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.19, ALogP -1.15, HBA 3, HBD 4, PSA 118.44, QED 0.39
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: RBOXVHNMENFORY-DNJOTXNNSA-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 301.39, ALogP 1.73, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: AOCCBINRVIKJHY-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 257.26, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist 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 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C
InChIKey: ZCKKHYXUQFTBIK-KTKRTIGZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 1.41, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: LVWZTYCIRDMTEY-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 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIKey: CIDUJQMULVCIBT-MQDUPKMGSA-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 475.59, ALogP -3.2, HBA 12, HBD 8, PSA 199.73, QED 0.18
Compound (SMILES): CC(C)(N)Cc1ccccc1
InChIKey: DHHVAGZRUROJKS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): C#CC1(OC(N)=O)CCCCC1
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIKey: CESYKOGBSMNBPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 360.24, ALogP 0.6, HBA 5, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-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 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: MKPDWECBUAZOHP-AFYJWTTESA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.47, ALogP 1.75, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-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 268.27, ALogP -1.18, HBA 8, HBD 4, PSA 112.13, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-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 368.47, ALogP 1.94, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
InChIKey: ZVYIZSNCEAHMCF-UNTBIKODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 in human A2774 cells assessed as inhibition of constitutive sALCAM release by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QQOBRRFOVWGIMD-OJAKKHQRSA-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 371.3, ALogP -1.74, HBA 11, HBD 1, PSA 155.88, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: HHHKFGXWKKUNCY-FHWLQOOXSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.62
Compound (SMILES): CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-FFGRCDKISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: BTFMCMVEUCGQDX-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 410.58, ALogP 4.98, HBA 5, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1
InChIKey: ANZXOIAKUNOVQU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: NBMKJKDGKREAPL-DVTGEIKXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.92, ALogP 2.17, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIKey: YTKUWDBFDASYHO-UHFFFAOYSA-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 358.27, ALogP 3.26, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: VGZSUPCWNCWDAN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 2.21, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CN[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WCBMZHEXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-SEYHBJAFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-HSQYWUDLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCC(C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 220.31, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)O
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-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 175.19, ALogP -1.15, HBA 3, HBD 4, PSA 118.44, QED 0.39
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: RBOXVHNMENFORY-DNJOTXNNSA-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 301.39, ALogP 1.73, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: AOCCBINRVIKJHY-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 257.26, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChIKey: UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.43, ALogP -0.05, HBA 8, HBD 4, PSA 162.92, QED 0.37
Compound (SMILES): Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1
InChIKey: UMPJRGAFFRSXRX-MHWRWJLKSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 4.93, HBA 4, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C
InChIKey: ZCKKHYXUQFTBIK-KTKRTIGZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 284.38, ALogP 1.41, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): CC(C)(N)Cc1ccccc1
InChIKey: DHHVAGZRUROJKS-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 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): C#CC1(OC(N)=O)CCCCC1
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-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 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 15090 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: MKPDWECBUAZOHP-AFYJWTTESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 392.47, ALogP 1.75, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-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 268.27, ALogP -1.18, HBA 8, HBD 4, PSA 112.13, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.47, ALogP 1.94, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
InChIKey: ZVYIZSNCEAHMCF-UNTBIKODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 in human A2774 cells assessed as inhibition of pervanadate-induced sALCAM release by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QQOBRRFOVWGIMD-OJAKKHQRSA-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 371.3, ALogP -1.74, HBA 11, HBD 1, PSA 155.88, QED 0.47
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: HHHKFGXWKKUNCY-FHWLQOOXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.62
Compound (SMILES): CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-FFGRCDKISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: BTFMCMVEUCGQDX-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 410.58, ALogP 4.98, HBA 5, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: NBMKJKDGKREAPL-DVTGEIKXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.92, ALogP 2.17, HBA 5, HBD 3, PSA 94.83, QED 0.61
Compound (SMILES): Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChIKey: YTKUWDBFDASYHO-UHFFFAOYSA-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 358.27, ALogP 3.26, HBA 4, HBD 1, PSA 58.36, QED 0.7
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: VGZSUPCWNCWDAN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 2.21, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): CN[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WCBMZHEXSA-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 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-SEYHBJAFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-HSQYWUDLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-AWEZNQCLSA-N
Target: Cytochrome P450 2D26 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10634
Assay: Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D2 expressed in Saccharomyces cerevisiae
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CCC(C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.31, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-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 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): NC(=O)NCCC[C@H](N)C(=O)O
InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-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 175.19, ALogP -1.15, HBA 3, HBD 4, PSA 118.44, QED 0.39
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OBZHEBDUNPOCJG-WBXJDKIVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: RBOXVHNMENFORY-DNJOTXNNSA-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 301.39, ALogP 1.73, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: NNACHAUCXXVJSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: AOCCBINRVIKJHY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.26, ALogP 0.81, HBA 4, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChIKey: UQLLWWBDSUHNEB-CZUORRHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
InChIKey: DYAIAHUQIPBDIP-AXAPSJFSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.58, ALogP -0.92, HBA 12, HBD 4, PSA 204.91, QED 0.17
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-UEKVPHQBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5