lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
InChIKey: JSGXAYKHXNUQAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F mutant expressed in HEK293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.94, ALogP 4.52, HBA 4, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQBRASLBYJYZLM-CMDGGOBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 466.56, ALogP 4.36, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: JSQUVSOHRBZSNW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.48, ALogP 2.26, HBA 7, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): O=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIKey: JZCUVYNOSDWORZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Palm site 1 and 2 M414T mutant
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 411.26, ALogP 3.81, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cn1nc(C(=O)NC2CC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: DXZFQTAPRSQZBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.61, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: VRZQAXBLQMWLAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.97, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: KPUBBCGAMBGWSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 410.48, ALogP 3.65, HBA 6, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3754 nM (pChEMBL 5.429999828338623)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: NQNFBVOZVJAWSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.53
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: GUHUHCDILUWHDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA in presence of human blood
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.84, ALogP 1.39, HBA 6, HBD 3, PSA 117.08, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: IRBKAXRPDKBQAF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.9, ALogP 4.53, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)nc2n(CCCOC)c1=O
InChIKey: UKKHUVHUTYWSMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.52, ALogP 2.63, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: AKVYMVYDFPHFKS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 493.52, ALogP 2.33, HBA 9, HBD 3, PSA 140.47, QED 0.23
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RVOYQBIXAYOAAG-YQPYXBGMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1285.56
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-YABIMEHVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): CCOc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: XXHZUORXKGMGAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 2920 nM (pChEMBL 5.534999847412109)
Descriptors: MW 312.41, ALogP 3.6, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): c1ccc(Oc2ccccc2OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: MVRJFCQZNCIBPF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 360.46, ALogP 4.99, HBA 4, HBD 1, PSA 43.38, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): Clc1cccc(OC(c2ccncc2)C2CCNCC2)c1Cl
InChIKey: MGXQLLRKRSAUPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
InChIKey: QGLSNIDQEFSQHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CNc1nc2[nH]c(-c3ccccc3)cc2c2c1ncn2C
InChIKey: REPJKBLVQPPXEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 277.33, ALogP 3.16, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C
InChIKey: YDGFHFMRNSUOFT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.41, ALogP 2.79, HBA 5, HBD 3, PSA 87.63, QED 0.53
Compound (SMILES): CCCCc1ccc(B(O)O)cc1
InChIKey: UGZUUTHZEATQAM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.04
Compound (SMILES): COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIKey: HQUIEUONYYTHEW-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C1
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 448.48, ALogP 3.65, HBA 9, HBD 0, PSA 89.23, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-QHEXFSSWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCC4CC4)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: JVFXFRCEOPWDBA-TUVSTOBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 570.73, ALogP 6.46, HBA 6, HBD 1, PSA 80.59, QED 0.18
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(F)ccc4n2)CC1)O3
InChIKey: NRGWSNZJBSMIMP-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.51, ALogP 4.19, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1
InChIKey: MWUDMNDCUJFTIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 386.28, ALogP 5.93, HBA 4, HBD 0, PSA 53.06, QED 0.55
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)CC1)O3
InChIKey: RFMFNQXLWCKMTN-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.52, ALogP 4.05, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIKey: DCCNEGBQLUHRSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.89, ALogP 3.98, HBA 6, HBD 0, PSA 70.63, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIKey: ZTRCQAWKQLDVDC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 539.38, ALogP 8.79, HBA 3, HBD 0, PSA 35.01, QED 0.22
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of [3H]AMPA from rat recombinant GluR3 flop isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: DBOWVIYWCSBVDB-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 453.24, ALogP 1.29, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: KGKLEEPOANHZID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: PCYJILZJDFFIPA-IXPVHAAZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 396.23, ALogP 2, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: FHPQNWRMRMCTGJ-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HKSORBYDKKUFBK-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.42, ALogP 3.62, HBA 4, HBD 0, PSA 64.41, QED 0.7
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1Cl
InChIKey: LKPJQZSWFLAVEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIKey: RHZHUVHAOMPSGO-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Antagonist activity at human neuromedin B receptor transfected in HEK293 cells assessed as inhibition of 1 nM neuromedin B-induced myo-[3H]inositol phosphate accumulation after 60 mins by scintillation proximity assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.88, ALogP 6.01, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1Cl
InChIKey: MPDQYFSLBNFEIW-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.96, ALogP 4.23, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: POMDUVDTVRXZAV-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 596.69, ALogP 1.28, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-n2cncn2)cc1Cl
InChIKey: IOHJUSQCFLRHMF-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.91, ALogP 3.98, HBA 6, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1OC
InChIKey: SZDXLKNVUKAHTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4037 nM (pChEMBL 5.389999866485596)
Descriptors: MW 355.42, ALogP 3.72, HBA 7, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
InChIKey: OMWNFYWEMXUREB-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.88, ALogP 3.5, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: DVUIMDDXNVIBOQ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 6.77, HBA 3, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3.Cl
InChIKey: HEHIGVHKQZLNMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.83, ALogP 5.06, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IXJJOFFFTXGHHC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.34, ALogP 4.11, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZTFCHNCSBHFPIV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CCC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: PPOLUASKGNFIRB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.34, ALogP 3.94, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: VKUBNZAXDYKMDG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.41, ALogP 2.93, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): CC(C)(C)NC[C@@H](O)c1ccc(OB(O)O)c(CO)c1
InChIKey: AXCRPUQPHZRZNF-LLVKDONJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity to adrenergic beta2 receptor in Hartley guinea pig tracheal ring
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.13
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)c1
InChIKey: AIJUIYMBFKWGDS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 423.47, ALogP 2.81, HBA 7, HBD 1, PSA 91.68, QED 0.6
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: NNOUZGSAIXPSHH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.41, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: GEIAMKWXBDGPKE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: KGPYBLOBHQLIET-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.43, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 1432 nM (pChEMBL 5.840000152587891)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2nonc12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIKey: JEGPFJOMJNNNAL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.5, ALogP 2.6, HBA 10, HBD 1, PSA 120.73, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: MGYBOXKIBLAENN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.46, ALogP 1.48, HBA 9, HBD 0, PSA 114.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): CCCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: JZXWBVKTJLIXBI-PKLMIRHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 309.41, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1
InChIKey: BVXFRYOYMGWVSD-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CCCN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: KUBBPURRDHRXFJ-ZMBIFBSDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.48, ALogP 5.3, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2
InChIKey: PDTJZCUQXSFLDW-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.48, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1
InChIKey: TZQRQWWAQZCVET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5HT2A expressed in HEK293 cells assessed as intracellular calcium by fluorimetry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)c1
InChIKey: CRXUEUHJLRJWGE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 489.31, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: QHCUAHHQVNFYCR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.42, ALogP 2.79, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C)cc3)c2=O)c1
InChIKey: KLJDBJOGHBERCE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.44, ALogP 3.1, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): COc1ccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: CMDXHAKUWAHYGG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)C3
InChIKey: BZSUCLDZAQTFQJ-MSOLQXFVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.43, ALogP 2.88, HBA 5, HBD 3, PSA 79.42, QED 0.38
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.23, ALogP 3.65, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: ZPJHBCJUXSPRTD-CVEARBPZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by continuous fluorimetric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.94, ALogP 1.67, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)cc1
InChIKey: BKCDUCVFMKULOP-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: JAFKJSUWVDTZSI-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1
InChIKey: YIVHEIDCCXKPDU-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.8, ALogP 1.93, HBA 5, HBD 2, PSA 108.02, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1
InChIKey: XPPRBNAWVFHDDY-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.88, ALogP 3, HBA 4, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccn4)CC3)n2c(C)n1
InChIKey: URKAJHJBVOPDPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.44, ALogP 2.37, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1=O
InChIKey: SIMWCYPGUODYMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.5, ALogP 2.32, HBA 6, HBD 1, PSA 60.4, QED 0.72
Compound (SMILES): COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-HTAPYJJXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]R-alpha-methylhistamine from human histamine H3 receptor by cell-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Fc1cc(COc2cc(OC[C@@H]3CCCN3)cnc2Cl)ccn1
InChIKey: CRYOUEVORXBVRJ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 337.78, ALogP 2.98, HBA 5, HBD 1, PSA 56.27, QED 0.82
Compound (SMILES): c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21
InChIKey: AVMOXRBLEWHGTH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 2.87, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MVUJEJSABJXBFQ-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 410.42, ALogP 2.49, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OJOTVCSJHUDVKC-OIYPRRECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): N[C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: URSWBIWMGHFOFP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): c1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: YTRPWVZGQUCPKT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 209.25, ALogP 3.2, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
InChIKey: BIODYGOZWZNCAG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)N1CCN2CCC1CC2
InChIKey: MQZFLDZRBIKMGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from human 5HT3 receptor expressed in HEK293 cells
Measurement: IC50 > 3160 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
InChIKey: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.48, ALogP 4.33, HBA 8, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1
InChIKey: SVSPQBLARSVTBK-NYYWCZLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.42, ALogP 4.09, HBA 4, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1
InChIKey: DSUVCQQLIVKLSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 2.77, HBA 8, HBD 0, PSA 103.1, QED 0.41
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(F)F
InChIKey: ANONTXNDTZLCFJ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 421.41, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GGUFZJIZPROIJW-MNOVXSKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 447.4, ALogP 1.79, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: XDTTYXBUOAVNRJ-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.43, ALogP 1.84, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(OC(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: DSLBJZBRQKQEFC-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.31, ALogP 4.02, HBA 4, HBD 1, PSA 53.07, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: MAWFFLASSRQDMA-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.43, ALogP 2.91, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.38, ALogP 4.31, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): CN([C@@H]1CCC2=C(C1)C1C=CC=CC1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: DQHOYVVIVFHEBF-LSJNQWAISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.49, ALogP 2.76, HBA 4, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(c1ccccc1Cl)N(CC1CCC1)[C@H]1CCNC1
InChIKey: VQXNEYZVHJNUFJ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.81, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: VLCYASXBDSCXJI-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.43, ALogP 2.77, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CC1)[C@H]1CCNC1
InChIKey: NQUQUDJZIDCEFJ-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.34, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(C1CCC1)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: DTBBOFHJHSCSAN-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 7460 nM (pChEMBL 5.126999855041504)
Descriptors: MW 326.36, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): NC(=O)c1ccccc1Nc1ccccc1
InChIKey: JKWQUMKCVDUICQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 212.25, ALogP 2.53, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1
InChIKey: LHNTYJBNWWBALU-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(NS(C)(=O)=O)c12
InChIKey: FSIUHCOQNBURSE-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 599.69, ALogP 4.42, HBA 7, HBD 4, PSA 171.88, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RZICAEFRILRWER-NAYUSWPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 587.68, ALogP 3.7, HBA 6, HBD 4, PSA 141.41, QED 0.19