lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 6.175 nM (pChEMBL 8.210000038146973)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha-1A adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13) in fluorimetric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-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 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 3.528 nM (pChEMBL 8.449999809265137)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-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 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwLQGRPISIAK-TAMRA as substrate measured for 15 mins by fluorometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-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 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-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 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alpha-1A receptor after 20 mins
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESEwSRGAIY-Dpa-KK as substrate measured for 2 hrs by fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D receptor after 20 mins
Measurement: Kd = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Time dependent inhibition of human recombinant MMP12 by SPR assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-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 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 0.395 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist 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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human MMP-1.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-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 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 10 mins prior to substrate addition by spectrophotometry
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-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 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 0.113 nM (pChEMBL 9.949999809265137)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-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 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-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 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-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 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist 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 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 9.592 nM (pChEMBL 8.020000457763672)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist 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 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 by fluorometric assay
Measurement: IC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-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 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in HEK293 cells assessed as inhibition of compound 11-induced [35S]GTPgammaS binding
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85