lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)cc21
InChIKey: XTJXPXISUPCRAQ-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccc(F)c3)cc21
InChIKey: ZJJKLKRBUCLNMX-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: WILCZVFYGCZRTK-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-WCQYABFASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-DGCLKSJQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Binding affinity to MAP4K3
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc13
InChIKey: XSUYNLVDLMCOCB-VQISRLSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin)
Measurement: EC50 = 9.98 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human 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), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK 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), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human 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): CC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIKey: MWBWDQVGXJWEDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.42, ALogP 1.21, HBA 7, HBD 2, PSA 114.16, QED 0.71
Compound (SMILES): CCCC(O)(c1ccc(Oc2ccccn2)c(OC)c1)c1cnc2ccccc2c1
InChIKey: ZLCJOKMNKKBLEM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human cloned PDE9A2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: 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 = 60255.96 nM (pChEMBL 4.21999979019165)
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: 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 = 28840.32 nM (pChEMBL 4.539999961853027)
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: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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: 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 = 23988.33 nM (pChEMBL 4.619999885559082)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.46, ALogP 2.36, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VRASPPLZZRUGFU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.53, ALogP 3.7, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.72, ALogP 6.49, HBA 5, HBD 1, PSA 81.7, QED 0.11
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)N=C(c2ccccc2)N1
InChIKey: PXFUWAWMHRRZOE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1
InChIKey: UYYWLFZGFMIWIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.93, ALogP 4.76, HBA 6, HBD 3, PSA 104.29, QED 0.37
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: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.14
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIKey: GEWPHZNCWUIEEN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513.34, ALogP 5.55, 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.92, ALogP 4.9, HBA 6, HBD 3, PSA 104.29, QED 0.36
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KUHPGAJPCWMMRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: SUOVQWNJZQBPSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 430.55, ALogP 4.02, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: VNLOMGRFINWFNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.47, ALogP 3.2, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC
InChIKey: CBHKWVNFZKJLIS-CGRGJDSMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(C)=O)C(C)CC
InChIKey: WOYDDTBWSDVBRX-DOYOODFSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.77, ALogP 7.27, HBA 5, HBD 1, PSA 81.7, QED 0.12
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCCN1C=O
InChIKey: GRWXJSVBCXVHND-CQJMVLFOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.7, ALogP 6.34, HBA 5, HBD 0, PSA 72.91, QED 0.12
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H]1CCC(=O)N1
InChIKey: HXMBYVLPFPHKTR-ZJZGAYNASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.68, ALogP 6, HBA 5, HBD 1, PSA 81.7, QED 0.19
Compound (SMILES): NC(=O)c1ccc(Cl)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: NFGYCDMEQBZTMS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OGWLBFFDIVAFSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cl.NC(=O)c1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: KKUVTOCRJBPIDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 421.52, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.6
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)c(=O)c12
InChIKey: LCORHUWUZKGEHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 403.53, ALogP 4.4, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O
InChIKey: NGASNWUKBBDWEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.54, ALogP 3.82, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CCCC1=O
InChIKey: SKYIZGBNQOMMFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.52, ALogP 3.06, HBA 5, HBD 0, PSA 56.75, QED 0.56
Compound (SMILES): CC1CN(c2ccc3ccccc3n2)CCN1CCCN1C(=O)c2ccccc2C1=O
InChIKey: SDGHUAVDABDNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.51, ALogP 3.43, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: XXUXXCZCUGIGPP-WLRTZDKTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 365.21, ALogP 1.47, HBA 10, HBD 2, PSA 204.25, QED 0.43
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O
InChIKey: DVAYUYCZMIQXLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.57, ALogP 3.77, HBA 6, HBD 2, PSA 110.32, QED 0.57
Compound (SMILES): Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NTBBSTMZDUINTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OC(C)CN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MYQPEMWGPYOTRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.56, ALogP 4.6, HBA 5, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: KSOPDOUFXUISHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.48, ALogP 3.26, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): Cc1ccc2c(OCCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: FLDHGZLVJPCEQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.51, ALogP 3.65, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XRIBIYDLZXHJGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 453.53, ALogP 4.6, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XRIBIYDLZXHJGK-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 453.53, ALogP 4.6, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): COC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JFVMDYGLVSOAPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 454.52, ALogP 5.02, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIKey: GVABMKVKGRIEOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 456.5, ALogP 2.81, HBA 6, HBD 2, PSA 111.16, QED 0.35
Compound (SMILES): Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZWUFGBNOUKQGBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1
InChIKey: ITMLWGWTDWJSRZ-PXLXIMEGSA-N
Target: Rho guanine nucleotide exchange factor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZN5
Assay: Binding affinity to recombinant human LARG (765 to 1138 residues) V1099A mutant by microscale thermophoresis analysis
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.44, ALogP 4.04, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N/N=C/c2ccco2)cc1
InChIKey: UTZLHNIXQYJGDE-FYJGNVAPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.37, ALogP 3.63, HBA 5, HBD 1, PSA 73.06, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCCN3CC(Oc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1
InChIKey: KBKIOLUGZFJQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): Cc1ccc2c(OC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: BSIMRAQOAKLGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.48, ALogP 3.92, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1ccc2c(OCC3CCN(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: HKIASIHBZFIJOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.51, ALogP 4.17, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1ccc2c(OC3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: GPSNGZQIELJYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.51, ALogP 3.96, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VJGYEDILSGGSMK-NUINQRJCSA-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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: UHHAJQVIKPJWKL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin) in mouse MA-10 cells assessed as increase in steroid steroidogenesis
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.37, ALogP 5.51, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: YVKJVUJRJJSJAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.78
Compound (SMILES): O=C(O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: SUNHIPUUUZYMRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 440.49, ALogP 4.94, HBA 3, HBD 2, PSA 65.56, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: QBSITFVJIIPBDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 467.56, ALogP 4.99, HBA 3, HBD 2, PSA 57.36, QED 0.49
Compound (SMILES): CCCNC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: IVCXXYAPUGLPQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 481.59, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: VLMQEJQNJJVDFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 481.59, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIKey: JJWKQXNHYDJXKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 422.44, ALogP 2.31, HBA 5, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QATDWUKLFZZIKB-GFYPMFDPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Antagonist activity at human CD22 after 1 hr by competitive ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 774.77, ALogP -1.81, HBA 16, HBD 11, PSA 286.42, QED 0.08
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: BVIACUNLZKXFJC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.75, ALogP 9.32, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: OGZCHMBOZNMDQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.98, ALogP 4.36, HBA 5, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): Cc1ccc2c(OC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NOWZJRBCCAIPBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.49, ALogP 3.6, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): Cc1ccc2c(OCC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: GHGGALKHUTUYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.52, ALogP 3.85, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: YDCWHOYYMICCQD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 490.69, ALogP 7.11, HBA 2, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: ULYGZZPDPDMBCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.8
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: VZFYQAAXSLVYIL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.72, ALogP 7.63, HBA 4, HBD 0, PSA 33.95, QED 0.16
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: KFSYSSDWPKWGAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.57, ALogP 5.13, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): O=C(NC1CCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OXCODUCJRWQMNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 213.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 493.6, ALogP 5.52, HBA 3, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: VKLJOUGRSNUTNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.65, ALogP 6.3, HBA 3, HBD 2, PSA 57.36, QED 0.37
Compound (SMILES): O=C(NCC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XXNJBGZBTVVHER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.6, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: VUOZTGVYOFFWCN-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src in presence of 100 uM ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: QQARVDDXXOAGRJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 3, PSA 94.83, QED 0.66
Compound (SMILES): Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O
InChIKey: BFDSXZBKXYAVJO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 376.41, ALogP 3.96, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: HANBALNYYYHWDJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 364.48, ALogP 5.42, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIKey: WUVPXYNLBRCQBZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 474.73, ALogP 9.3, HBA 4, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: SOUJLPAHIQSVAN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.74, ALogP 9.37, HBA 4, HBD 3, PSA 77.76, QED 0.11
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-QHDQMWQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): CC#CC1=CCC(N(CCC)CCCCn2cc(C)nn2)CC1
InChIKey: CDKQNHRWVCQEIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.48, ALogP 3.58, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CCCNCCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAAKBUYWNXINKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.44, ALogP 3.86, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCCN(CCC)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HXCWGVSINJYYSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.52, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: DPLNSFBAHKTNGS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.59, ALogP 5.91, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: HSYWSOJIUADOFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.56, ALogP 4.94, HBA 3, HBD 1, PSA 48.57, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: RTLBWSTYHWYGOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O
InChIKey: KFTALYXDAWXLJE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 378.51, ALogP 5.67, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
InChIKey: GPFXRCHFIXNWER-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.75, ALogP 9.91, HBA 3, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54