lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: Ki > 5578 nM (pChEMBL 5.254000186920166)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-UHFFFAOYSA-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 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-UHFFFAOYSA-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 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-UHFFFAOYSA-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 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 2041.9 nM (pChEMBL 5.690000057220459)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-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 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2
Measurement: Ki > 8753 nM (pChEMBL 5.058000087738037)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-UHFFFAOYSA-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 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-UHFFFAOYSA-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 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 11315.1 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-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 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: IC50 = 5176.8 nM (pChEMBL 5.289999961853027)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-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 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-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 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4
Measurement: Ki > 8951 nM (pChEMBL 5.047999858856201)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-UHFFFAOYSA-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 = 5582.5 nM (pChEMBL 5.25)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-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 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-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 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: OWQUZNMMYNAXSL-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 = 13601.6 nM (pChEMBL 4.869999885559082)
Descriptors: MW 281.4, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 25791.1 nM (pChEMBL 4.590000152587891)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: Ki = 2475.9 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 = 27600.1 nM (pChEMBL 4.559999942779541)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-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 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-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 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of CTAK1
Measurement: Ki > 6667 nM (pChEMBL 5.176000118255615)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-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 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-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 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-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 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-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 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-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 = 26734.4 nM (pChEMBL 4.570000171661377)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 6124.1 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-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 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-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 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1
Measurement: Ki > 1677 nM (pChEMBL 5.775000095367432)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NMKSAYKQLCHXDK-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 = 20689.5 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: Ki = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-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 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: AQSSMEORRLJZLU-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 475.98, ALogP 5.58, HBA 7, HBD 2, PSA 83.4, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-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 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2
InChIKey: AZTMYWWWILJAKW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4
Measurement: Ki > 8571 nM (pChEMBL 5.066999912261963)
Descriptors: MW 471.93, ALogP 4.27, HBA 9, HBD 3, PSA 134.08, QED 0.52
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-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 391.47, ALogP 4.41, HBA 5, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIKey: JUUFBMODXQKSTD-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 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZDXUKAKRHYTAKV-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 611.74, ALogP 6.48, HBA 8, HBD 1, PSA 111.01, QED 0.14
Compound (SMILES): CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: DUDKAZCAISNGQN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 2.73, HBA 5, HBD 1, PSA 62.13, QED 0.83