lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc13
InChIKey: XSUYNLVDLMCOCB-VQISRLSMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCN(CCc4ccccc4)[C@@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-WTOYTKOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1c(O)cccc13
InChIKey: CFTBJOBXKMLPAY-ZBINZKHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-WEYGHZABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIKey: MWBWDQVGXJWEDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.35, ALogP 2.44, HBA 6, HBD 0, PSA 73.14, QED 0.81
Compound (SMILES): Cc1c(C2=CCN(C(=O)OC(C)C)CC2)nnn1-c1cccnc1F
InChIKey: OVURPMRKVYGKGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 345.38, ALogP 2.74, HBA 6, HBD 0, PSA 73.14, QED 0.8
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): N/C(=N/C(=O)c1ccc(Cn2cc(CN(Cc3cn(Cc4ccc(C(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)Cc3cn(Cc4ccc(C(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c5ccccc5)c5ccccc5)C(=O)NCc5ccc(O)cc5)cc4)nn3)nn2)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QVYHJQSUSSGIML-FZZYVFKUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2029.35
Compound (SMILES): N/C(=N/C(=O)CCCn1cc(-c2ccc(-c3cn(CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c4ccccc4)c4ccccc4)C(=O)NCc4ccc(O)cc4)nn3)cc2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XAEABZRWRTZGPG-ZAZGPVRBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1295.52
Compound (SMILES): N/C(=N/C(=O)CCCn1cc(COCCOCCOCCOCCOCc2cn(CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)nn2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VLPHMJDTMYLPPB-IEKOSSOASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1439.69
Compound (SMILES): N/C(=N/C(=O)COCCOCCOCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GSLWQDQHBMBMMA-BQRGZFDZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1133.32
Compound (SMILES): N/C(=N/C(=O)CCCn1cc(-c2ccccc2)nn1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: RENMJQLPRIEKCC-MGDILKBHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 686.82, ALogP 4.28, HBA 7, HBD 5, PSA 176.62, QED 0.06
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C(C)=O)cc3)c(O)c2n(CCC)c1=O
InChIKey: VZTHCZZPPWXYJE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 369.42, ALogP 2.89, HBA 6, HBD 2, PSA 97.09, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(O)c2n(CCC)c1=O
InChIKey: AFHXIAFLVQWNGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.38, ALogP 2.59, HBA 7, HBD 2, PSA 123.16, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(CCC)c1=O
InChIKey: SIHIKPJYUGIIGL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 405.48, ALogP 2.09, HBA 7, HBD 2, PSA 114.16, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(C)c1=O
InChIKey: KUPQOGCWMSZCTA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.42, ALogP 1.21, HBA 7, HBD 2, PSA 114.16, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccco3)c(O)c2n(CCC)c1=O
InChIKey: IEMVGGNVOHLMQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 317.35, ALogP 2.28, HBA 6, HBD 2, PSA 93.16, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: UOCRCGASDRJYPD-DOFZRALJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.69, ALogP 7.68, HBA 3, HBD 3, PSA 69.56, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: HYXDOLUWKMWHER-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 594.85, ALogP 6.55, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIKey: IIABHYNBTSJROG-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 574.44, ALogP 6.2, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br
InChIKey: IWGNNKVAMHXIPW-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 622.85, ALogP 6.14, HBA 4, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): N=C(N)NCC12CC3CC(CC1C3)C2
InChIKey: WPDJRHXDCBAORV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 193.29, ALogP 1.3, HBA 1, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): CNCC12CC3CC(CC1C3)C2
InChIKey: AUQHHONRNXPYQM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 165.28, ALogP 2.03, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CC12CC3CC1(C)CC3(N)C2
InChIKey: WIXUOPRFBHHKGW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)OCS2
InChIKey: TWEAHXLHBWIDGZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST fused human Hdm2 assessed as polyubiquitylation by electrochemiluminescence assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 321.41, ALogP 3.9, HBA 5, HBD 2, PSA 60.17, QED 0.59
Compound (SMILES): CCCC(O)(c1ccc(Oc2ccccn2)c(OC)c1)c1cnc2ccccc2c1
InChIKey: ZLCJOKMNKKBLEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.48, ALogP 5.47, HBA 5, HBD 1, PSA 64.47, QED 0.45
Compound (SMILES): CCCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: AXWMZHBBTHFMRN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 391.51, ALogP 4.85, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CCCC(=O)c1ccc(OC2CCOCC2)c(OC)c1
InChIKey: RJIRJDWCWRKNDY-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): CCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: FVEBILRIZNMCJN-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.48, ALogP 4.46, HBA 5, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): CCCCC(=O)c1ccc(OC2CCOCC2)c(OC)c1
InChIKey: PRVGSBPYCLGAKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 292.38, ALogP 3.63, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CCCC(=O)c1ccc(OC2CCOC2)c(OC)c1
InChIKey: OKZXIPCCQCIQRX-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 264.32, ALogP 2.85, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cc(F)cc(F)c3)cc21
InChIKey: RQGSUKJUZMHSJH-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21
InChIKey: DXLDRPULBTVEJQ-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 502.56, ALogP 2.9, HBA 6, HBD 0, PSA 93.22, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncn3)cc21
InChIKey: NQUXMPBEDQBYJN-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.52, ALogP 2.58, HBA 7, HBD 0, PSA 109.77, QED 0.46
Compound (SMILES): C#CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)ccc21
InChIKey: SJZKQKNCZPWFBN-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.46, ALogP 2.36, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)[C@@H]1CCCN(CCN3CCN(c4ccccc4)CC3)[C@H]1CC2
InChIKey: KNPPDPMAXUBRQJ-ZCYQVOJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIKey: DUXQKCCELUKXOE-CBBZIXHGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.58, ALogP -0.79, HBA 15, HBD 7, PSA 227.2, QED 0.16
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccoc1)n2CCC(N)=O
InChIKey: IRMXYUDLJRENSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.45, ALogP 3.03, HBA 6, HBD 2, PSA 123.46, QED 0.47
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VRASPPLZZRUGFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.53, ALogP 3.7, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O
InChIKey: KSAYXIAZOJMFBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.47, ALogP 2.82, HBA 7, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): CCCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: HHJHUOCSARXQOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.56, ALogP 4.09, HBA 6, HBD 2, PSA 134.11, QED 0.36
Compound (SMILES): CN(C(=O)C1CC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: CWONBDFBMQGQHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.47, ALogP 2.41, HBA 6, HBD 2, PSA 134.11, QED 0.59
Compound (SMILES): CN(C(=O)C1CCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: RNVDXMYKDOKZJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.5, ALogP 2.8, HBA 6, HBD 2, PSA 134.11, QED 0.58
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CNc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: WLLFZPQWXZPVTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 362.39, ALogP 2.08, HBA 6, HBD 3, PSA 125.83, QED 0.62
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2oc3ccccc3c12
InChIKey: HGDYQUMVUUMEFM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 313.4, ALogP 3.71, HBA 4, HBD 2, PSA 54.63, QED 0.75
Compound (SMILES): Cc1c[nH]c2cccc(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c12
InChIKey: WCIMODZEMJEZFL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter
Measurement: Ki = 0.311 nM (pChEMBL 9.510000228881836)
Descriptors: MW 455.6, ALogP 4.62, HBA 4, HBD 2, PSA 51.73, QED 0.41
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]cc(CC(N)=O)c12
InChIKey: IXLUTGMNWZJVCY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation counter
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 319.41, ALogP 1.32, HBA 4, HBD 4, PSA 100.37, QED 0.62
Compound (SMILES): CCCCCC(=O)N(C)C1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZQBYOXIRDIOMDW-CQLBRJSVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.64, ALogP 3.67, HBA 5, HBD 1, PSA 62.24, QED 0.59
Compound (SMILES): CCC/C=C/C(=O)N(C)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JKHPRVNOPUWNPO-OKVGPABGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.647 nM (pChEMBL 9.1899995803833)
Descriptors: MW 452.6, ALogP 3.14, HBA 5, HBD 2, PSA 73.24, QED 0.65
Compound (SMILES): CN(C(=O)/C=C/C1CCCCC1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CRQKKEWUWLEQBM-ZLBGLQFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.457 nM (pChEMBL 9.34000015258789)
Descriptors: MW 492.66, ALogP 3.92, HBA 5, HBD 2, PSA 73.24, QED 0.61
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(=O)OCc1ccccc1
InChIKey: YCZKAWAKROIWGC-AWCRTANDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [14C]anandamide hydrolysis in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.76, ALogP 7.65, HBA 6, HBD 1, PSA 90.93, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](C)NC=O
InChIKey: XDDBYWHHMMLVGR-ZJZGAYNASA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.13
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCNC=O
InChIKey: ONLDPEQPGSFLOQ-HJOGWXRNSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.13
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)C
InChIKey: BKBOLZATQOJKKM-CQJMVLFOSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.72, ALogP 6.49, HBA 5, HBD 1, PSA 81.7, QED 0.11
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccc(O)c1
InChIKey: XKHYENLXUFEHRD-YBEGLDIGSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of ATPase activity in human recombinant DDX3 expressed in Escherichia coli by luciferase-based luminescence assay in presence of ATP
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 463.38, ALogP 4.38, HBA 5, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1O
InChIKey: OWGXOPXDUDSDEQ-WJDWOHSUSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of ATPase activity in human recombinant DDX3 expressed in Escherichia coli by luciferase-based luminescence assay in presence of ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 463.38, ALogP 4.38, HBA 5, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1cn(-c2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: ZYQHRABKRQWTBJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 445.69, ALogP 4.99, HBA 5, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-n3cc(C(=O)Nc4c(Cl)cncc4Cl)c(=O)c4cccnc43)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: REEYYMDAALTGHS-ZVHZXABRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 673.54, ALogP 6.02, HBA 10, HBD 1, PSA 149.94, QED 0.2
Compound (SMILES): CC(C)NC(=O)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O
InChIKey: YJSFOXRIOGEQKP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 386.25, ALogP 3.29, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1cn(-c2ccccc2)c2ncccc2c1=O
InChIKey: PXPFJSNCLJMCOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.35, ALogP 2.52, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)Nc4nccc(Cl)c4Cl)c(=O)c4cccnc43)c2)c1
InChIKey: CPPUHWHUGUNWMP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 529.38, ALogP 6.21, HBA 6, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): CCOc1cccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)c1
InChIKey: KWRKOHJFBNPLNJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 427.5, ALogP 4.59, HBA 5, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): COc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
InChIKey: MQCHIKVWSTVDAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1ccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c2c1
InChIKey: KXWDEUBYGSGWAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc2c1
InChIKey: KRBPBDKNTPVHRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(C)nc12
InChIKey: DYCSZHYDBGRGRV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 419.53, ALogP 4.1, HBA 6, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIKey: PXFUWAWMHRRZOE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.47, ALogP 4.71, HBA 4, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): COc1cc(C[C@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CCCNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: DPXAATAFNIAPIL-GGWOSOGESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 259.31, ALogP 2.51, HBA 3, HBD 1, PSA 47.56, QED 0.65
Compound (SMILES): CCCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: GUHRTRNWIFORNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK by DELFIA assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.99, ALogP 4.87, HBA 5, HBD 2, PSA 110.32, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C)cc2)N1
InChIKey: SQTRIOMOPSFYQU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 439.49, ALogP 5.01, HBA 4, HBD 3, PSA 82.17, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C)c(F)c2)N1
InChIKey: AUZZJWUIAZQEBQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.48, ALogP 5.15, HBA 4, HBD 3, PSA 82.17, QED 0.4
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(Cl)cc2)N1
InChIKey: AWRVIPPIMTUXRX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.91, ALogP 5.36, HBA 4, HBD 3, PSA 82.17, QED 0.38
Compound (SMILES): CC(C(=O)C1CCCCC1)c1ccc2c(c1)nc(CC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: MXJXSELZNWMQEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.57, ALogP 4.46, HBA 6, HBD 1, PSA 118.84, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccn2)N1
InChIKey: QORFEDROBOQXGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.46, ALogP 4.1, HBA 5, HBD 3, PSA 95.06, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccc(C(F)(F)F)nc2)N1
InChIKey: VTWIDKVFGFLBGO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.45, ALogP 5.12, HBA 5, HBD 3, PSA 95.06, QED 0.34
Compound (SMILES): COc1ccc(C2=NC(c3ccc(S(C)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: FFUSGSSPPHCGPY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 515.6, ALogP 3.98, HBA 7, HBD 3, PSA 125.54, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: UYYWLFZGFMIWIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.35, ALogP 5.41, HBA 5, HBD 3, PSA 95.06, QED 0.33
Compound (SMILES): COc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)ccn1
InChIKey: XJEJCCXXTNIOJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.93, ALogP 4.76, HBA 6, HBD 3, PSA 104.29, QED 0.37
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cn1
InChIKey: ZKNOJWWMOBXREH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.93, ALogP 4.76, HBA 6, HBD 3, PSA 104.29, QED 0.37
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(C)c2)N1
InChIKey: JPOJPLNOODEZLH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.92, ALogP 5.2, HBA 5, HBD 3, PSA 95.06, QED 0.36
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LTOZCOBTYYLIEQ-ALJHJIAZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 488.63, ALogP 3.42, HBA 5, HBD 2, PSA 73.24, QED 0.65
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)C(C)C
InChIKey: NRWCYEVIDSSFKZ-FWEHEUNISA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.14
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3[nH]ncc3c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: JVZLCCIDXABHFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.35, ALogP 4.33, HBA 4, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): CSc1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1
InChIKey: PSUSMJVQHFLIDF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Intrinsic inhibition of GST-fused human PDE4A expressed in SF9 cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 429.55, ALogP 4.91, HBA 5, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): Cc1nc2cccnc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZTQCIMYFBINBAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.49, ALogP 3.48, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1ccc(C2=NC(c3ccc(F)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: BYZIOVDGVCHNOI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455.49, ALogP 4.71, HBA 5, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): NCC1c2ccccc2Cc2cc(O)ccc21
InChIKey: XCJJSDMBSBHLBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 225.29, ALogP 2.39, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): CCCCCCc1ccc2c(c1)Cc1cc(OC)ccc1C2CN
InChIKey: IEOVMMSCCNWORJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.48, ALogP 4.81, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): CCCCNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: GLSARSFOAIORLO-YDFGWWAZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.9, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCN(CC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: HERKSPCMCQYVSE-KQQUZDAGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.33, ALogP 2.85, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2cccc(C)c2)N1
InChIKey: ANRSRFHMKDYANL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.49, ALogP 5.01, HBA 4, HBD 3, PSA 82.17, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccncc2)N1
InChIKey: QDVDRQIXJARQBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.46, ALogP 4.1, HBA 5, HBD 3, PSA 95.06, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2cnccn2)N1
InChIKey: IWILYSVOZLQCHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 427.44, ALogP 3.5, HBA 6, HBD 3, PSA 107.95, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2cccc(C(F)(F)F)c2)N1
InChIKey: YLJBCUPYZFDMTD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.46, ALogP 5.72, HBA 4, HBD 3, PSA 82.17, QED 0.32
Compound (SMILES): COc1ccc(C2=NC(C)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: ZOLMUBFKFYQRGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.43, ALogP 3.22, HBA 5, HBD 3, PSA 91.4, QED 0.65
Compound (SMILES): COc1ccc(C2=NC(c3ccc(S(N)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: SXFFNERBTMUDJT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 516.58, ALogP 3.22, HBA 7, HBD 4, PSA 151.56, QED 0.31
Compound (SMILES): COc1ccc(C2=NC(c3ccc(C(F)(F)F)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: UDGVPGNQAALWQS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 523.49, ALogP 5.73, HBA 5, HBD 3, PSA 91.4, QED 0.29
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: GEWPHZNCWUIEEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.94, ALogP 5.37, HBA 5, HBD 3, PSA 91.4, QED 0.35
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: KZYAHEIPPAPADQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 513.34, ALogP 5.55, HBA 5, HBD 3, PSA 95.06, QED 0.31
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: VLMQNCCSDWVDDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.37, ALogP 5.72, HBA 5, HBD 3, PSA 95.06, QED 0.31
Compound (SMILES): COc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1
InChIKey: TYHGSJHFMYWTNJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.92, ALogP 4.9, HBA 6, HBD 3, PSA 104.29, QED 0.36
Compound (SMILES): CCOc1cc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3cc4cn[nH]c4cc3F)=C(C)N2)ccn1
InChIKey: DSPVWAIHVFERDQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 kinase expressed in insect Sf9 cells by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.94, ALogP 5.29, HBA 6, HBD 3, PSA 104.29, QED 0.32
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIKey: JRIIEYUXFNKBIY-SFRFHSQUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 837.98, ALogP 3.61, HBA 11, HBD 6, PSA 210.49, QED 0.1