lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-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 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-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 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RPS6KA1(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding constant for JNK1 kinase domain
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-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 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 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 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards human CHRM4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 1436.4 nM (pChEMBL 5.840000152587891)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-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 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-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 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RPS6KA1(Kin.Dom.2 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Binding constant for p38-delta kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-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 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RPS6KA2(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Binding constant for MEK3 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-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 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-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 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-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 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RPS6KA2(Kin.Dom.2 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Binding constant for GRK1 kinase domain
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O76039
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-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 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Binding constant for RPS6KA3(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Binding constant for MEK4 kinase domain
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-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 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-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 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-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 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.1 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Binding constant for NEK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
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 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99759
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 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JZCPYUJPEARBJL-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 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIKey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 242.27, ALogP 2.75, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C
InChIKey: XSMMWPKCBQFJJK-WQONFJHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 822.07, ALogP 3.39, HBA 11, HBD 7, PSA 215.14, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)CCc1ccccn1)C(C)C
InChIKey: ALUYKRIZHOPUSY-CRJHUGKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 823.05, ALogP 3.77, HBA 8, HBD 6, PSA 189.12, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)CCc1ccccn1)C(C)C
InChIKey: ALUYKRIZHOPUSY-NCRKLPSZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 823.05, ALogP 3.77, HBA 8, HBD 6, PSA 189.12, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C
InChIKey: BAFXFUOJGBYTOY-AKUVXLQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): COC(=O)[C@@H](NC(=O)CCCCCCC(=O)NO)c1cccs1
InChIKey: KEAZIFOMJUWUOC-AWEZNQCLSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.42, ALogP 1.92, HBA 6, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): C[C@@H](O)C1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CDKUWLLYHVOVCD-PXMQNUKVSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P50250
Assay: Inhibition of Plasmodium falciparum AdoHcy
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.28, ALogP -1.01, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccncc1)C(C)C
InChIKey: FYYYKNWQBZKSCA-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 837.08, ALogP 2.33, HBA 10, HBD 6, PSA 216.78, QED 0.06
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccncc1)C(C)C
InChIKey: FYYYKNWQBZKSCA-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 837.08, ALogP 2.33, HBA 10, HBD 6, PSA 216.78, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCCN1CCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: BLWYYWZWPNQLTF-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 743.95, ALogP 4.6, HBA 8, HBD 5, PSA 158.33, QED 0.12
Compound (SMILES): CC(C)C1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: BNJVXPHUCHCJOE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 432.33, ALogP 3.99, HBA 5, HBD 0, PSA 80.75, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(C)C
InChIKey: WSWUKLFQIUTAHS-XWSAKGJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 903.18, ALogP 4.27, HBA 8, HBD 6, PSA 169.82, QED 0.08
Compound (SMILES): CC(C)c1cccc(C(C)C)c1/N=C(\N)NCC1(c2ccccc2)CCCC1
InChIKey: UHWKCLPVYBAKAA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.58, ALogP 5.98, HBA 1, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1/N=C(\S)NCC1(c2ccccc2)CCCC1
InChIKey: WTPGDUVYBBFUPH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 394.63, ALogP 6.95, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: AKXKYLPFDJOWHT-FJGHDBNBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 764.97, ALogP 4.32, HBA 7, HBD 5, PSA 168.89, QED 0.1
Compound (SMILES): CCCCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CCCCC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: LUHAFWILRFNNHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 708.85, ALogP 10.06, HBA 10, HBD 4, PSA 181.1, QED 0.05
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCc2ccccc2)C(=O)O)cc1
InChIKey: VPOIPRXFGZWTGD-MUUNZHRXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.63, ALogP 3.56, HBA 7, HBD 4, PSA 144.75, QED 0.19
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: KBCZNGAQPGMJNE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.54, ALogP 6.53, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCc1ccccc1)NO
InChIKey: KVHSOELEHMENBU-QHCPKHFHSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.58, ALogP 3.31, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)O)cc1C1OC(C)C(O)C(O)C1O
InChIKey: ROMLJBQDBWQZCX-UHFFFAOYSA-N
Target: L-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P14151
Assay: Inhibitory activity against L-selectin IgG chimeras binding to sLex coating 96 wells using competitive cell-free ELISA assay was determined.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 312.32, ALogP -0.14, HBA 6, HBD 4, PSA 116.45, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)F
InChIKey: FUMBQHYWMFCKTB-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with mouse brain membrane
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.55, ALogP 6.43, HBA 2, HBD 0, PSA 34.14, QED 0.19
Compound (SMILES): COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)CNCCCCCC1=O
InChIKey: FEKLICVONCXYRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 713.02, ALogP 8.42, HBA 6, HBD 2, PSA 83.14, QED 0.27
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCN2)=CCc2ccccc21
InChIKey: BCDVKMOAMMODMM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nccs2)=CCc2ccccc21
InChIKey: QGLIEPQLAXSZRG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.52, ALogP 3.58, HBA 5, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIKey: RQMPMSIEFFKLGD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.52, ALogP 4, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CN(CCCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIKey: HUIWUMINMQIJSX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of vitronectin from Human integrin alphaV-beta3
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.51, ALogP 3.55, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): CCCCCCc1ccc(NC(=N)Nc2ccc(CCCCCC)cc2)cc1
InChIKey: UVGVWBZLIZBOEY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.59, ALogP 7.39, HBA 1, HBD 3, PSA 47.91, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: HKIRXDARVDUJOP-YAQJXRFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: OAMAKWIPEXPXAE-FTMHBDIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 738.89, ALogP 4.49, HBA 9, HBD 5, PSA 180.87, QED 0.1
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccccc1
InChIKey: IFAKNPAXQPARQK-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 231.3, ALogP 1.23, HBA 1, HBD 2, PSA 81.47, QED 0.59
Compound (SMILES): CC(C)c1ccc([C@H]2C[C@@H]2C(=O)N=C(N)N)cc1
InChIKey: NEDFGANMDRCNSI-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 1.71, HBA 1, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2Cl)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: QUSDITZWJZYKIX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.96, ALogP 5.19, HBA 6, HBD 2, PSA 106.5, QED 0.37
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)O)cc1
InChIKey: FKYIVZFRSYLENF-FQLXRVMXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 623.67, ALogP 3.06, HBA 8, HBD 5, PSA 182.05, QED 0.13
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(Cc2ccccc2)CCCC1
InChIKey: YVCZXBLXLIHRQA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.56, ALogP 6.61, HBA 1, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C(CCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO
InChIKey: GQDFAIQHVHQOKG-JOCHJYFZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.56, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1)NO
InChIKey: GQDFAIQHVHQOKG-QFIPXVFZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.56, ALogP 2.92, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC
InChIKey: AUDRDSJPHLTEGD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitory potency of Fatty-acid amide hydrolase with Mouse brain membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 266.34, ALogP 5.72, HBA 2, HBD 0, PSA 26.3, QED 0.33