lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C#Cc2cccc(O)c2)cs1
InChIKey: HMWLZOIKORRPSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 215.28, ALogP 2.56, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1nc(C#Cc2cccc(C(N)=O)c2)cs1
InChIKey: WCIRCOOMYHNZHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 242.3, ALogP 1.95, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)N(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: SKQRYWPCRQACOY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 569.56, ALogP 5.88, HBA 4, HBD 0, PSA 62.32, QED 0.37
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccccc1NCc1ccncc1
InChIKey: QPJBZGJXBJLNQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.41, ALogP 4.49, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ODLXCGSAEOWAKV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.57, ALogP 2.8, HBA 8, HBD 0, PSA 103.84, QED 0.4
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: ILTITSUJYFGSGN-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.52, ALogP 2.82, HBA 7, HBD 4, PSA 150.38, QED 0.22
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)CC1
InChIKey: QELDETZQTWZCHY-CUWPLCDZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 503.56, ALogP 3.07, HBA 7, HBD 4, PSA 150.38, QED 0.31
Compound (SMILES): Cc1nc(C#Cc2ccc(F)cn2)cs1
InChIKey: NWROJBFLURCECX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 218.26, ALogP 2.39, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cncnc2)cs1
InChIKey: ILVDLPMGOZQXLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 201.25, ALogP 1.64, HBA 4, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MALGFXLICQOISU-RUZDIDTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.61, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccccn4)c3c2C)cc1
InChIKey: YKQDJXYJQLUWFK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.49, ALogP 4.75, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(C)ccc4CCN2C3=O)cc(OC)c1OC
InChIKey: QSQVKKFKZQGQFF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.55, ALogP 3.09, HBA 6, HBD 0, PSA 85.38, QED 0.49
Compound (SMILES): CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: BBTIMXAYZRWPNG-VJSFXXLFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.72, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1
InChIKey: UNVUPDAAJCKBFY-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 503.54, ALogP 3.14, HBA 8, HBD 4, PSA 150.38, QED 0.24
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1
InChIKey: GOTFAMYWTAZALY-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.5, ALogP 2.47, HBA 8, HBD 4, PSA 163.27, QED 0.24
Compound (SMILES): CCc1sc(C)nc1C#Cc1cccnc1
InChIKey: SJJSHLRFCBWELS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 228.32, ALogP 2.81, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1COC(=O)N1Cc1ccccc1
InChIKey: PYJICGWLSSEOBM-XMMPIXPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.58, ALogP 3.49, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2cccnc2)c(-c2ccccc2)s1
InChIKey: WPXSUSHLOJMPKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(O)C4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: OZIAZQBXQMKSLA-XMWGPCPVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.72, ALogP 6.11, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: CIZGZRCBMJRIFK-VRGDKWBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.72, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: CIXOFJJFYICQAZ-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.51, ALogP 2.87, HBA 7, HBD 3, PSA 147.58, QED 0.25
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C(=O)c1c[nH]c2ccccc12
InChIKey: APLWPPYHHVPQKU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.54, ALogP 3.84, HBA 3, HBD 2, PSA 65.2, QED 0.37
Compound (SMILES): COc1ccc2cc(C(c3ccc(C)cc3)n3cncn3)oc2c1
InChIKey: DUMOVPSZOSPZIP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.36, ALogP 3.98, HBA 5, HBD 0, PSA 53.08, QED 0.57
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NC(C)CC(C)C)c3c2C)cc1
InChIKey: CCCPSADOBUEENO-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.54, ALogP 5.59, HBA 5, HBD 1, PSA 51.97, QED 0.58
Compound (SMILES): CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: DGAUPCASMZWYCI-MDEZFMAYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 537.68, ALogP 2.62, HBA 6, HBD 4, PSA 118.97, QED 0.28
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)N(c1ccccc1)c1ccccc1
InChIKey: ABCLQEBTCGACTD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 497.6, ALogP 5.32, HBA 4, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1ccc(N2CCOCC2)nc1
InChIKey: OTYOUOXAYCFWNN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 513.62, ALogP 1.95, HBA 7, HBD 1, PSA 104.31, QED 0.65
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1
InChIKey: DJLHSAXTGGXZPX-AIBWNMTMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 560.63, ALogP 4.33, HBA 8, HBD 3, PSA 147.58, QED 0.15
Compound (SMILES): CC1(C)C(=O)N(C(=O)NC[C@@H]2CCN3CCC[C@@H]23)c2ccccc21
InChIKey: CXPIFHGPZZDWIL-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Antagonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 327.43, ALogP 2.5, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(F)c2)cs1
InChIKey: RIXDIVBFRYYMRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 235.26, ALogP 3.13, HBA 2, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): C=C(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: SWKGNUNVEFSXTN-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 533.69, ALogP 3.6, HBA 5, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): CCC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QVUSTEXFTZZUJB-LADGPHEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.62, ALogP 2.13, HBA 6, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)c(I)c1
InChIKey: VKROPMWPWUFEPK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.2, ALogP 4.39, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): CNCCc1ccc(OCc2ccccc2)c(I)c1
InChIKey: MAQZSKBSANEUSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.23, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: CFDWXJABGQMTCO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.33, ALogP 4.05, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)NC1(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)CCCCC1
InChIKey: HQTWMYBMGBATLF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.67, ALogP 4.7, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1cc(=O)c2ccccc2o1
InChIKey: FVCAEWCYJLYCAB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.52, ALogP 3.89, HBA 4, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1ccccc1
InChIKey: KGELJZPBIOYPCT-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.43, ALogP 1.84, HBA 5, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3O)CC2)C(=O)N1Cc1ccccc1
InChIKey: IUHCXOXBRQLSFD-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.43, ALogP 1.84, HBA 5, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4ccccc4CCN2C3=O)cc(OC)c1OC
InChIKey: NTWYIYULRGRJGU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 464.52, ALogP 2.78, HBA 6, HBD 0, PSA 85.38, QED 0.5
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC
InChIKey: LBLTWQAWIYVBFM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.51, ALogP 2.92, HBA 6, HBD 0, PSA 85.38, QED 0.48
Compound (SMILES): NCCc1ccc(Oc2ccccc2)c(I)c1
InChIKey: GKFDZUBZKRFXNN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.18, ALogP 3.58, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1
InChIKey: NXMGXYQUQCIYRY-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 491.55, ALogP 3.21, HBA 7, HBD 4, PSA 150.38, QED 0.2
Compound (SMILES): O=C1CC(N2CCN(c3cccc(O)c3)CC2)C(=O)N1Cc1ccccc1
InChIKey: HLLYBCXWRJYJQR-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibitory activity against cytosolic malic enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 1.84, HBA 5, HBD 1, PSA 64.09, QED 0.84
Compound (SMILES): CN(c1cc(CCC2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O
InChIKey: TUMNGTWHEBPBOO-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.68, ALogP 2.88, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GKDILEMEJZZFKD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.38, ALogP 4.08, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc5c(n4)NCCC5)c3c2C)cc1
InChIKey: WXQFPQYDFWSNIJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.57, ALogP 5.11, HBA 7, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): CNCCc1ccc(OCc2ccccc2)cc1
InChIKey: BRJKEMHRRBVZST-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 241.33, ALogP 3.03, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCCc1ccc(Oc2ccc(F)cc2)c(I)c1
InChIKey: JENBSUFCESWJDB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 371.19, ALogP 3.98, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CC(Oc1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: CTIGPTDKJDSSSM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.54, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cs1
InChIKey: IQJWCIDJRGGQHP-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.51, ALogP 3.46, HBA 8, HBD 4, PSA 150.38, QED 0.26
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccc(C)n4)c3c2C)cc1
InChIKey: UDZIVMDKAUKZQF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.51, ALogP 5.06, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccc(F)c4)c3c2C)cc1
InChIKey: XMFOIXKKRCBTLJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.49, ALogP 5.5, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): CNCCc1ccc(Oc2ccc(C(F)(F)F)cc2)c(I)c1
InChIKey: UCZBPGDDQCYHOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.2, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CN(c1cc(/C=C/C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O
InChIKey: ZHPLYLNRGJDZPC-BEXSJWOMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 497.66, ALogP 2.96, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CN(c1cc(/C=C\C2CC2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O
InChIKey: ZHPLYLNRGJDZPC-LKPWTTCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.66, ALogP 2.96, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: KPALYFFJEQPNNL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 481.5, ALogP 3.13, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CN(C(=O)CNc1ccc(C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QTPVIOYBCRKNIL-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 421.46, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CCCC(O)c1cnc(C(C)CC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YPDHBJDSZAAURZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 438.41, ALogP 5.53, HBA 4, HBD 2, PSA 58.28, QED 0.56
Compound (SMILES): CCC(C)c1ncc(C(O)C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KIYFWZZYGGXOPQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.41, ALogP 5.39, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: JRKSDFQYSURCEW-FGFGUVGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.57, ALogP 1.71, HBA 5, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): Cc1onc(NC(=O)C(C)C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PLKOFLIKTZZABW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 410.31, ALogP 4.56, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CCC(C)c1ncc(CNCCOC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RVFSZFLJRWJHQF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 453.43, ALogP 4.43, HBA 5, HBD 2, PSA 59.31, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: UNBKHVKAEFBHAN-IWAMNEIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.72, ALogP 5.97, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3C=CC4=C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: MVMHIMFXUANMIR-IWAMNEIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.7, ALogP 5.74, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CCCCNCc1cnc(C(C)CC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFFWRUBKNVLIEV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.46, ALogP 5.59, HBA 4, HBD 2, PSA 50.08, QED 0.39
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(OC)cc4)c3c2C)cc1
InChIKey: YDEKYTCSONXUJW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.53, ALogP 5.37, HBA 6, HBD 1, PSA 61.2, QED 0.44
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccccc4OC)c3c2C)cc1
InChIKey: UGSYPDAAZJSKFN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.53, ALogP 5.37, HBA 6, HBD 1, PSA 61.2, QED 0.44
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C)C(C)C
InChIKey: AHQRPBWVJHINRW-XHVUHYHXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: BDLLIPYDNFENMY-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(OC)c(OC)c1
InChIKey: FSUVKKORMQCXSX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.54, ALogP 2.79, HBA 7, HBD 0, PSA 94.61, QED 0.45
Compound (SMILES): CN(C(=O)CNc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KZHXTQLIQQXDLK-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 422.36, ALogP 3.67, HBA 4, HBD 2, PSA 55.81, QED 0.72
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccc5cccnc45)c3c2C)cc1
InChIKey: XGBBXFUCHWRFSH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.55, ALogP 5.9, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(c5ccccc5)(c5ccccc5)C4)c3c2C)cc1
InChIKey: BLPLDXJUNAJFNY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.66, ALogP 6.94, HBA 5, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): Nc1onc(-c2ccoc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GKRCOVFDQVNRIW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 392.26, ALogP 4.5, HBA 5, HBD 2, PSA 85.42, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1ccc(Cl)nc1
InChIKey: KSWUGODYBAZZFD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.96, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
InChIKey: SSDRFTJAKXCHTF-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: VXIVRXFVALQQLI-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 398.46, ALogP 2.27, HBA 6, HBD 2, PSA 98.95, QED 0.52
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N(C)CCc4ccccn4)c3c2C)cc1
InChIKey: ASEXCKNPGKEBKX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 415.54, ALogP 4.82, HBA 6, HBD 0, PSA 56.07, QED 0.43
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCCC4)c3c2C)cc1
InChIKey: PCRWZYAVPLYWTH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.47, ALogP 4.34, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)N1CCCCC1
InChIKey: PLIXCWFJAQYYCJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.55, ALogP 2.09, HBA 4, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1cc(F)c(F)cc1F
InChIKey: MGHRYTFHGHZSPC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 481.5, ALogP 3.13, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.26, ALogP 1.87, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2c1CCN1C(=O)C3CCCC(C21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ZEVQFRBLECNYNE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 494.54, ALogP 2.79, HBA 7, HBD 0, PSA 94.61, QED 0.45
Compound (SMILES): COc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(Cl)ccc4CCN2C3=O)cc(OC)c1OC
InChIKey: ADAYFRUPXFEKLX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.96, ALogP 3.44, HBA 6, HBD 0, PSA 85.38, QED 0.46
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C
InChIKey: YXXHYKUZOXXRTH-RARRPLSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 440.67, ALogP 6.78, HBA 3, HBD 1, PSA 38.69, QED 0.38
Compound (SMILES): NCCCOc1c2occc2cc2ccc(=O)oc12
InChIKey: ZTTJBZXILLQBLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.26, ALogP 2.27, HBA 5, HBD 1, PSA 78.6, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1onc(-c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IWQQZYFGWXSJBA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.37, ALogP 5.31, HBA 5, HBD 2, PSA 88.25, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: KSUDXUGCKPEOSE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 494.54, ALogP 2.79, HBA 7, HBD 0, PSA 94.61, QED 0.45
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Br)cc1
InChIKey: DUUVKPMROQUTCS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 513.39, ALogP 3.54, HBA 5, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): CCCCC(=O)Nc1onc(C(C)C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AITHMULMPIQCKA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.4, ALogP 5.91, HBA 4, HBD 2, PSA 75.36, QED 0.51
Compound (SMILES): CCC(C(=O)Nc1onc(C(C)C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIKey: XBRLJCMSNZNYPV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 514.47, ALogP 6.91, HBA 4, HBD 2, PSA 75.36, QED 0.34
Compound (SMILES): CC(C)c1noc(NC(=O)c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PPAGOAJXHLSWPJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.37, ALogP 5.42, HBA 5, HBD 2, PSA 88.25, QED 0.48
Compound (SMILES): CCOC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RFNJTAVYNOVWTB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.27, ALogP 4.14, HBA 5, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccc(Cl)cc1
InChIKey: QEXRBLBPEYFLTC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.94, ALogP 3.43, HBA 5, HBD 0, PSA 76.15, QED 0.51
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1
InChIKey: YFQHJDFCAGQPRS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 434.49, ALogP 2.78, HBA 5, HBD 0, PSA 76.15, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NWQJJKSOJASBHZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.24, ALogP 4.27, HBA 3, HBD 1, PSA 46.26, QED 0.83
Compound (SMILES): Cc1onc(NC(=O)c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VIRUCZBSURSOOJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.32, ALogP 4.61, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CN(c1cc(Cc2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)S(C)(=O)=O
InChIKey: BWNOBGAXCWKDGO-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 521.68, ALogP 3.13, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): Cc1cc(=O)oc2cc3oc4ccccc4c3cc12
InChIKey: MOTTUNALIBKKNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A activity
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 250.25, ALogP 4, HBA 3, HBD 0, PSA 43.35, QED 0.44
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccc5[nH]ccc45)c3c2C)cc1
InChIKey: CWKLMQXUTGWQLY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.54, ALogP 5.84, HBA 5, HBD 2, PSA 67.76, QED 0.36
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIKey: ZFRLPKWDPDXIMP-BLDYNFBXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against AChE from electric eel
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.69, ALogP 7.58, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CC(C)c1noc(NC(=O)c2ccc(C#N)cc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OJSCYSXEOSQDKL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 497.4, ALogP 5.9, HBA 5, HBD 2, PSA 99.15, QED 0.43
Compound (SMILES): CCCCCC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XDNYVASFZXRZJI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.37, ALogP 5.48, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)C2CCCCC2)c1)S(C)(=O)=O
InChIKey: JVMKYZPYHJJVGU-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 541.71, ALogP 3.3, HBA 6, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): CC(C)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: NQPODBUQGCOYHO-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 activity
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.65, ALogP 2.38, HBA 6, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NC(C)C)c3c2C)cc1
InChIKey: WMUADEQBFILJII-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.46, ALogP 4.56, HBA 5, HBD 1, PSA 51.97, QED 0.74
Compound (SMILES): CCCCNc1nnc(C)c2c(C)n(-c3ccc(OCC)cc3)c(C)c12
InChIKey: OSYBBWAMBPTLDW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.48, ALogP 4.96, HBA 5, HBD 1, PSA 51.97, QED 0.61
Compound (SMILES): CC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OVZMJEFWUROMSG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.26, ALogP 3.92, HBA 4, HBD 2, PSA 75.36, QED 0.79
Compound (SMILES): CCOC(=O)CNC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NIZUIBULVFNPMB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 469.34, ALogP 3.65, HBA 6, HBD 3, PSA 113.69, QED 0.44
Compound (SMILES): CC(C)c1ncc(COCCCCc2nnn[nH]2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AKFLHAHWVBKFNI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.45, ALogP 4.36, HBA 7, HBD 2, PSA 101.74, QED 0.31
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(-c2ccncc2)n1
InChIKey: NZKHWOTVMGSKLS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.35, ALogP 4.42, HBA 6, HBD 1, PSA 77.24, QED 0.45
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C(C)CC)n1
InChIKey: OWVMBSXXEMJSDK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 438.37, ALogP 4.87, HBA 5, HBD 1, PSA 64.35, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1ccc(F)c(F)c1
InChIKey: LEYPVJALVRIIQN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.51, ALogP 2.99, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCCCC4)c3c2C)cc1
InChIKey: RBNHQDONFKAMDH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.49, ALogP 4.73, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CC(C)c1ncc(/C=C/C#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UEADQFVQBULRLR-ONEGZZNKSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.33, ALogP 4.84, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(C)CC4)c3c2C)cc1
InChIKey: WLEMLTYKKRCBLC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.52, ALogP 4.98, HBA 5, HBD 0, PSA 43.18, QED 0.64
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CC(C)CC(C)C4)c3c2C)cc1
InChIKey: VUOBSGDEWCJMDW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.55, ALogP 5.23, HBA 5, HBD 0, PSA 43.18, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIKey: JSSIHCODECAEKT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.6, ALogP 2.74, HBA 7, HBD 1, PSA 106.64, QED 0.6
Compound (SMILES): CC(C)c1ncc(/C=C\C#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UEADQFVQBULRLR-ARJAWSKDSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.33, ALogP 4.84, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PSXAFJHJMXZHGL-CMDGGOBGSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibitory activity against recombinant human MCD MBP fusion protein
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 436.35, ALogP 4.49, HBA 5, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOCC4)c3c2C)cc1
InChIKey: ZSAQMAKMLFBFSZ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: [3H]Gabapentin binding in human A710 membrane expressing alpha-2delta subunit of calcium channel
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 366.47, ALogP 3.58, HBA 6, HBD 0, PSA 52.41, QED 0.71