lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(CC(N)=O)cc3)CC1)C2
InChIKey: HGXNDHMWZLFGTN-ZYKOEDHHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.58, ALogP 3.48, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccn2)c(OC)c1OC
InChIKey: KYBSWGGHBRYNLH-VQHVLOKHSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(C)cc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: USWBSPIKTNSFHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.46, ALogP 4.94, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c(C)c1
InChIKey: AGSBJCQWJKSSES-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.99, ALogP 3.98, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)c(C)c1
InChIKey: CIBFAPXNHJXKGG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3C)CC2)c(C)c1
InChIKey: NYWJLSQMAJIRQU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.59, ALogP 3.71, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1cc(=O)c(O)c(CNCc2ccc(-c3ccccc3)cc2)o1
InChIKey: WVAADEFBDRAILG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.38, ALogP 3.61, HBA 4, HBD 2, PSA 62.47, QED 0.75
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)c1
InChIKey: AOKRORUEBNSRMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.67, ALogP 3.53, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCc4ccccc43)CC2)c(C)c1
InChIKey: WPMJMCZPHRRRAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.61, ALogP 4.21, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCC(C)CC3)CC2)c(C)c1
InChIKey: WSGBTVLGDUUUHN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.59, ALogP 3.71, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)c(C)c1
InChIKey: VVXMNMOYVFAVRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.59, ALogP 3.71, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: OBDRJPIPOOAEED-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 466.5, ALogP 4.33, HBA 3, HBD 5, PSA 127.08, QED 0.24
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1OC
InChIKey: KOFVOWWCBHVBTH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.38, ALogP 4.16, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1
InChIKey: DUNUKGIIVQOOKA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 4.21, HBA 5, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): CN(C(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O)c1ccccc1
InChIKey: FEGWZNRFIPWQSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.42, ALogP 4.65, HBA 4, HBD 0, PSA 59.75, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(N)cc3)CC1)C2
InChIKey: CIYKQQFNVHITDL-ZNLUXHQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.54, ALogP 4.04, HBA 3, HBD 2, PSA 41.29, QED 0.81
Compound (SMILES): CN(C)c1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1
InChIKey: YIPNKKSJZLSJCZ-CKUXNOBLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.6, ALogP 4.52, HBA 3, HBD 1, PSA 18.51, QED 0.82
Compound (SMILES): CN(C1CCN(Cc2ccc(Cl)cc2F)CC1)[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: SOJREUGGTXHBCU-OAOOKAIFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.99, ALogP 5.59, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)o1
InChIKey: MRFHGULHLVDEKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 566.88, ALogP 8.1, HBA 6, HBD 1, PSA 85.84, QED 0.23
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: WZHZCKRRAKFWHG-YADHBBJMSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.54, ALogP 2.33, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2n1
InChIKey: FPAYIMLIUXRMMC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: RPRLOVBRQBKAFJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.5, ALogP 1.58, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C[C@H]1OCCCCCC(=O)O
InChIKey: UWQUWWRSQDPSOK-DOTOQJQBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.43, ALogP 4.13, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: KBMPJZSFOFZBQM-FQEVSTJZSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.56, ALogP 3.39, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: HAIBVYFFPCOBAR-PMOQBDJRSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.57, ALogP 2.72, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1
InChIKey: JMFQTTHZMGEEHM-INIZCTEOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): COc1ccccc1/C=C1\C(=O)NN(c2ccc(F)cc2)C1=O
InChIKey: YPZXIVBOAZUHKQ-GXDHUFHOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.3, ALogP 2.3, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: HRKVSQNBSGFSQY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: XXDMCRHQQXNERV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.34, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: IEQGAFHNQWAXHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.41, ALogP 4.33, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C(C)(C)C)c1
InChIKey: WOEZGQXLKRMPEL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 595.68, ALogP 7.6, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@@H]1CO
InChIKey: GPDJEOLNUXCUQS-OVYGPGRDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.45, ALogP -2.2, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(C)c1
InChIKey: KCRCIYYMLUKGQC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 380.55, ALogP 3.17, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): c1ccc2c(c1)CC(Nc1ncnc3ccccc13)C2
InChIKey: CLVFUKGYGOFREN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 261.33, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3Cc4ccccc4C3)CC2)c(C)c1
InChIKey: CBOKKGAUMAZCKD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.58, ALogP 3.3, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)c(C)c1
InChIKey: LGHWEJWVYLVASZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 434.99, ALogP 3.98, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3cccc(Cl)c3)CC2)c(C)c1
InChIKey: XFUOPPYKNSFNNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.02, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c(C)c1
InChIKey: KUTKORANXMOMMT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 392.57, ALogP 3.46, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCNCC1
InChIKey: ZDXOCDYOAFYXRS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.94, ALogP 3.47, HBA 5, HBD 4, PSA 110.21, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3F)CC2)c(C)c1
InChIKey: OHTZSHNPGQFUPA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 436.52, ALogP 3.61, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1
InChIKey: TYYKCHQDXCIVGH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 502.99, ALogP 5, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1
InChIKey: XONLAJKAPUKENQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.99, ALogP 5, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(N=[N+]=[N-])cc3)CC1)C2
InChIKey: HZIHDGDKBOALCX-ZNLUXHQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.54, ALogP 5.4, HBA 3, HBD 1, PSA 64.03, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1
InChIKey: GTZJATJFRQCZIY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.59, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NN3CCCCC3)CC2)c(C)c1
InChIKey: XQLRGGYBCIXHGF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.55, ALogP 2.53, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NNc3ccccc3Cl)CC2)c(C)c1
InChIKey: CLFYCZHMUQKASU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.98, ALogP 3.81, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c(C)c1
InChIKey: GTCLMQRKTATONI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.54, ALogP 3.07, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CN(C1CCN(Cc2ccc(Cl)cc2F)CC1)[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey: SOJREUGGTXHBCU-FHZYATBESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.99, ALogP 5.59, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1
InChIKey: FAIFAFUXFFWVNQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 428.54, ALogP 3, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2ccccc2s1
InChIKey: WFSVIFFWDRTKKQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.57, ALogP 3.06, HBA 5, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C1CCc2ccccc2C1
InChIKey: DITCMTHSYZAUGM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.57, ALogP 2.34, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1N
InChIKey: PHTMXPVDOTYOPK-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 423.52, ALogP 1.44, HBA 6, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2n1
InChIKey: XRFKHTCILVHJLX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.51, ALogP 1.79, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIKey: DODDTHJKIFEUFE-IBGZPJMESA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 406.53, ALogP 2.54, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIKey: LWSQIESXJKBWRB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 506.25, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])CC1
InChIKey: PDMGMCAOZWRIRU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.34, ALogP 3.76, HBA 5, HBD 1, PSA 109.62, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: NAORFVKQIRZIQP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 483.46, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)cc1Cl
InChIKey: OOCYKKXXRADBNW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.85, ALogP 4.98, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1C
InChIKey: XGQOLVMFALBHQN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.46, ALogP 4.64, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: LJQLITGFOGDTEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.28, ALogP 2.28, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: GGEPRBXCUIHNCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.83, ALogP 4.43, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1cc(OC(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])cc1OC
InChIKey: GMBMPIVCTQFRLC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.35, ALogP 4.45, HBA 7, HBD 1, PSA 120.24, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)c(C)c1
InChIKey: IPBIHCYXGQMXKB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.6, ALogP 4.48, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIKey: MAXDBBQDLVSJCS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.7, ALogP 5.35, HBA 3, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c(C)c1
InChIKey: XHFWYNDTVUIGPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.54, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c(C)c1
InChIKey: MQACUZOKJMWVDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.58, ALogP 4.8, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cc(Cl)ccc3Cl)CC2)c(C)c1
InChIKey: VWTGKOWCPYQWML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccc(Cl)cc3)CC2)c(C)c1
InChIKey: VAFKZLCTXOMKRF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.02, ALogP 4.54, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)c(C)c1
InChIKey: GHEQYUDFNJOYCD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.98, ALogP 4.12, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(F)cccc3Cl)CC2)c(C)c1
InChIKey: TUFMAQWZKKUEBL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.98, ALogP 4.12, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c(C)c1
InChIKey: FTGIVFWKWJEKAE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of epoxide hydrolase
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.57, ALogP 3.37, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1)c1cccc(Br)c1
InChIKey: CHBZYYKREFSQNX-WSDLNYQXSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 440.25, ALogP 5.07, HBA 5, HBD 2, PSA 104.83, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC
InChIKey: QNSVIKWLSFHHDS-SOFGYWHQSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccncc2)c(OC)c1OC
InChIKey: MPCORTUZMOUOQN-GQCTYLIASA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: BXQJHMCMOWDXJO-BQYQJAHWSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.25, ALogP 2.89, HBA 4, HBD 0, PSA 73.1, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: RKRFSLGRJVQJPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 443.46, ALogP 3.55, HBA 4, HBD 5, PSA 131.52, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: LSVQRPZKIHNTEO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 533.58, ALogP 5.42, HBA 4, HBD 4, PSA 120.52, QED 0.19
Compound (SMILES): NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: RIHKRDVFSOWGFA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 426.48, ALogP 3.25, HBA 3, HBD 4, PSA 117.08, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)c(C)c3oc2=O)cc1OC
InChIKey: YOIOPTJWYLETKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 48950 nM (pChEMBL 4.309999942779541)
Descriptors: MW 445.47, ALogP 4.95, HBA 6, HBD 1, PSA 87, QED 0.41
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccn2)o1
InChIKey: UGTKDMCWCRRUHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 567.86, ALogP 7.49, HBA 7, HBD 1, PSA 98.73, QED 0.24
Compound (SMILES): CC(=O)CNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WIRFSTKHIUAMEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 546.84, ALogP 6.17, HBA 7, HBD 1, PSA 102.91, QED 0.31
Compound (SMILES): CN(C)C(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZTNIBAOEMIEKAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 518.83, ALogP 6.55, HBA 6, HBD 0, PSA 77.05, QED 0.31
Compound (SMILES): CCN(C)C(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RWRYSAJGFCWWER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 532.86, ALogP 6.94, HBA 6, HBD 0, PSA 77.05, QED 0.28
Compound (SMILES): CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O
InChIKey: UWQUWWRSQDPSOK-RDJZCZTQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.43, ALogP 4.13, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: UDJDZBKDACDLLY-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.92, ALogP 2.87, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: UDJDZBKDACDLLY-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.92, ALogP 2.87, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZWDMOCLWOFLYJB-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.37, ALogP 2.98, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc1O
InChIKey: JBRAZUFBCCEPGR-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.3, ALogP 2, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1O
InChIKey: HBTIKVXUDNJXNP-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.3, ALogP 2, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: FCWIXGWALZNKAB-PNIWUYDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 384.48, ALogP 1.1, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.28, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IWWFFHDXUHSRDM-PFMZDYLOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.32, ALogP 2.66, HBA 6, HBD 2, PSA 114.06, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: IHHUORPGTIDVFD-JOESBUEISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
InChIKey: KKMCPDKFGBXVNL-WDGODYKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.36, ALogP 0.89, HBA 6, HBD 2, PSA 83.39, QED 0.26
Compound (SMILES): CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(=O)O)cc2)C1=O
InChIKey: UOLUFPJCRSHVKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of calcimycin-induced COX1 activity
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 399.47, ALogP 2.95, HBA 4, HBD 1, PSA 91.75, QED 0.81
Compound (SMILES): CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(CO)cc2)C1=O
InChIKey: HOQRPUGACQIBBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of LPS-induced COX2 activity
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.49, ALogP 2.75, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChIKey: AXMZZGKKZDJGAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse peritoneal macrophages
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 369.49, ALogP 3.56, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)c(Cl)c1
InChIKey: NOLQETBWRAYXMF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 243.69, ALogP 4.31, HBA 2, HBD 0, PSA 33.02, QED 0.79
Compound (SMILES): c1ccc2c(c1)CC(Nc1nccc3ccccc13)C2
InChIKey: LJNDWVYBQFLXJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 260.34, ALogP 3.81, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CNc1ncnc2cnc(NC3Cc4ccccc4C3)cc12
InChIKey: JUQPAKXXZYBJLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.36, ALogP 2.65, HBA 5, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): OCCNc1ncnc2cnc(NC3Cc4ccccc4C3)cc12
InChIKey: AVBSOPJNGQRINS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.38, ALogP 2.01, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): OCCNc1cc2c(NCCO)ncnc2cn1
InChIKey: QDHZKJSREPUASQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 249.27, ALogP -0.17, HBA 7, HBD 4, PSA 103.19, QED 0.56
Compound (SMILES): c1ccc2c(c1)CC(Nc1cc3c(NC4Cc5ccccc5C4)ncnc3cn1)C2
InChIKey: PGMMCYICINXNRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.49, ALogP 4.18, HBA 5, HBD 2, PSA 62.73, QED 0.54
Compound (SMILES): OCCNc1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: FKOBWBIPVBBXSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.38, ALogP 2.01, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CN1CCN(C(=N)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: BIHPKODXDHXTSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.97, ALogP 3.81, HBA 5, HBD 3, PSA 101.42, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C2=NCCN2)cc1
InChIKey: WQLOWAOWARASDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 419.87, ALogP 3.59, HBA 5, HBD 3, PSA 95.48, QED 0.59
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: SEZYIMBIPCRNQL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.9, ALogP 3.93, HBA 5, HBD 2, PSA 86.69, QED 0.64
Compound (SMILES): CCN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZGRPOJLYUHOAEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.93, ALogP 4.32, HBA 5, HBD 2, PSA 86.69, QED 0.59
Compound (SMILES): CCOC(=O)/C(=C\c1ccccn1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: PEQMFCDVQCRMNI-PTNGSMBKSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 326.31, ALogP 2.82, HBA 6, HBD 0, PSA 99.4, QED 0.15
Compound (SMILES): N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: HMNAGLOPAPINKX-BJMVGYQFSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.72, ALogP 4.11, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): c1cc2c(OCCN3CCCCC3)nc3ccsc3n2c1
InChIKey: LCOLQJZRPOEDOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.42, ALogP 3.41, HBA 5, HBD 0, PSA 29.77, QED 0.74
Compound (SMILES): CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: BPAGTWOGXJYUAR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 397.48, ALogP 4.78, HBA 2, HBD 3, PSA 73.99, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: INAOTIRHBPFEMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.47, ALogP 5.14, HBA 6, HBD 2, PSA 90.65, QED 0.38
Compound (SMILES): CCOP(=O)(O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: IMLZDMUDBWXUHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.41, ALogP 4.1, HBA 5, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): CCOP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIKey: YTUZNJNHFHNOAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.49, ALogP 6.02, HBA 6, HBD 2, PSA 90.65, QED 0.31
Compound (SMILES): CCN(CC)C(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IRPMTNSRMKBIPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.89, ALogP 7.33, HBA 6, HBD 0, PSA 77.05, QED 0.25
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)N2CCCC2)o1
InChIKey: JSITVJUOJORPDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 544.87, ALogP 7.08, HBA 6, HBD 0, PSA 77.05, QED 0.27
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)o1
InChIKey: UVFWCIGTUOMCPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 611.33, ALogP 8.21, HBA 6, HBD 1, PSA 85.84, QED 0.22
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2C(=O)Nc2ccccn2)o1
InChIKey: CBJWORQSUZDXBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 612.32, ALogP 7.6, HBA 7, HBD 1, PSA 98.73, QED 0.22
Compound (SMILES): O=c1oc2ccccc2cc1Cc1ccccc1
InChIKey: JYRBNAFFPVAQRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.38, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1Cc1ccccc1
InChIKey: OOALWLFUSOVWMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 4.54, HBA 2, HBD 0, PSA 30.21, QED 0.4